REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEIIKTGLAA FGMSGQVFHA PFISTNPHFE LYKIVERSKE LSKERYPQAS DATA SEQUENCE IVRSFKELTE DPEIDLIVVN TPDNTHYEYA GMALEAGKNV VVEKPFTSTT DATA SEQUENCE KQGEELIALA KKKGLMLSVY QNRRWDADFL TVRDILAKSL LGRLVEYEST DATA SEQUENCE FARYRNFXXX XXXXXXXXXX XGLTYNLGSH LIDQAIQLFG MPEAVFADLG DATA SEQUENCE ILREGGKVDD YFIIHLLHPS LAPNVKITLK ASYLMREAEP RFALHGTLGS DATA SEQUENCE YVKYGVXXXX XXXXXXXXXX XPNWGEESEQ EWGLLHTEIN GKEICRKYPG DATA SEQUENCE IAGNYGGFYQ NIYEHLCLGQ PLETHAQDIL NVIRIIEAAY QSHRENKIVN DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.898 176.870 0.046 0.000 1.165 1 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 E N 1.730 121.937 120.200 0.012 0.000 2.216 2 E HA 0.460 4.809 4.350 -0.000 0.000 0.279 2 E C -0.491 176.097 176.600 -0.020 0.000 0.997 2 E CA -0.669 55.726 56.400 -0.008 0.000 0.817 2 E CB 2.260 31.941 29.700 -0.031 0.000 1.096 2 E HN 0.091 nan 8.360 nan 0.000 0.393 3 I N 3.469 124.021 120.570 -0.030 0.000 2.683 3 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 3 I C 0.363 176.420 176.117 -0.101 0.000 1.175 3 I CA 0.364 61.628 61.300 -0.060 0.000 1.429 3 I CB 0.263 38.238 38.000 -0.041 0.000 1.371 3 I HN 0.354 nan 8.210 nan 0.000 0.569 4 I N 7.767 128.229 120.570 -0.181 0.000 2.294 4 I HA 0.091 4.261 4.170 -0.000 0.000 0.295 4 I C 0.316 176.418 176.117 -0.025 0.000 1.098 4 I CA -0.244 60.959 61.300 -0.162 0.000 1.277 4 I CB -0.212 37.559 38.000 -0.381 0.000 1.434 4 I HN 0.436 nan 8.210 nan 0.000 0.498 5 K N 5.352 125.720 120.400 -0.054 0.000 2.349 5 K HA 0.286 4.606 4.320 -0.000 0.000 0.288 5 K C -0.285 176.339 176.600 0.039 0.000 1.058 5 K CA -0.036 56.211 56.287 -0.067 0.000 0.953 5 K CB 0.659 32.956 32.500 -0.337 0.000 0.997 5 K HN 0.464 nan 8.250 nan 0.000 0.477 6 T N 1.273 115.915 114.554 0.147 0.000 2.807 6 T HA 0.361 4.711 4.350 -0.000 0.000 0.279 6 T C 0.040 174.842 174.700 0.171 0.000 0.993 6 T CA -0.861 61.343 62.100 0.173 0.000 0.970 6 T CB 1.737 70.724 68.868 0.198 0.000 0.950 6 T HN 0.647 nan 8.240 nan 0.000 0.441 7 G N 2.093 110.977 108.800 0.141 0.000 2.368 7 G HA2 0.571 4.531 3.960 -0.000 0.000 0.320 7 G HA3 0.571 4.531 3.960 -0.000 0.000 0.320 7 G C -1.063 173.891 174.900 0.090 0.000 1.158 7 G CA -0.460 44.702 45.100 0.103 0.000 0.912 7 G HN 0.590 nan 8.290 nan 0.000 0.456 8 L N 3.315 124.581 121.223 0.071 0.000 2.272 8 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 8 L C 1.222 178.179 176.870 0.145 0.000 1.032 8 L CA -0.553 54.343 54.840 0.093 0.000 0.810 8 L CB 1.470 43.575 42.059 0.077 0.000 1.205 8 L HN 0.544 nan 8.230 nan 0.000 0.422 9 A N 4.413 127.356 122.820 0.205 0.000 2.119 9 A HA 0.654 4.974 4.320 -0.000 0.000 0.216 9 A C 0.792 178.532 177.584 0.259 0.000 1.152 9 A CA 0.886 53.108 52.037 0.308 0.000 0.708 9 A CB -0.348 18.918 19.000 0.445 0.000 0.805 9 A HN 0.966 nan 8.150 nan 0.000 0.460 10 A N -2.134 120.820 122.820 0.224 0.000 2.547 10 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 10 A C -0.985 176.770 177.584 0.285 0.000 1.056 10 A CA -0.402 51.773 52.037 0.230 0.000 0.688 10 A CB 0.423 19.540 19.000 0.194 0.000 1.282 10 A HN 0.480 nan 8.150 nan 0.000 0.400 11 F N 2.170 122.171 119.950 0.085 0.000 2.928 11 F HA 0.479 5.006 4.527 -0.000 0.000 0.337 11 F C 0.980 176.819 175.800 0.064 0.000 1.259 11 F CA -0.105 57.939 58.000 0.074 0.000 1.267 11 F CB 0.137 39.178 39.000 0.068 0.000 0.986 11 F HN 0.772 nan 8.300 nan 0.000 0.507 12 G N 0.336 109.131 108.800 -0.008 0.000 2.504 12 G HA2 0.039 3.999 3.960 -0.000 0.000 0.257 12 G HA3 0.039 3.999 3.960 -0.000 0.000 0.257 12 G C 1.214 175.999 174.900 -0.192 0.000 1.451 12 G CA -0.155 44.900 45.100 -0.076 0.000 1.059 12 G HN 0.220 nan 8.290 nan 0.000 0.550 13 M N 0.266 119.772 119.600 -0.157 0.000 2.073 13 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 13 M C 2.569 178.665 176.300 -0.340 0.000 1.070 13 M CA 2.686 57.842 55.300 -0.239 0.000 1.103 13 M CB -1.116 31.365 32.600 -0.198 0.000 1.321 13 M HN 0.529 nan 8.290 nan 0.000 0.405 14 S N -0.100 115.467 115.700 -0.223 0.000 2.359 14 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 14 S C 2.053 176.653 174.600 -0.000 0.000 1.035 14 S CA 1.946 60.044 58.200 -0.169 0.000 1.018 14 S CB -0.955 62.398 63.200 0.255 0.000 0.876 14 S HN 0.681 nan 8.310 nan 0.000 0.448 15 G N 0.321 109.159 108.800 0.064 0.000 2.418 15 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 15 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 15 G C 1.497 176.364 174.900 -0.054 0.000 1.158 15 G CA 0.784 45.961 45.100 0.128 0.000 0.771 15 G HN 0.661 nan 8.290 nan 0.000 0.545 16 Q N -0.598 118.993 119.800 -0.348 0.000 2.311 16 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 16 Q C 2.472 178.411 176.000 -0.101 0.000 0.954 16 Q CA 0.740 56.329 55.803 -0.356 0.000 0.885 16 Q CB 0.258 28.674 28.738 -0.537 0.000 0.963 16 Q HN 0.444 nan 8.270 nan 0.000 0.471 17 V N -1.238 118.574 119.914 -0.170 0.000 2.806 17 V HA -0.024 4.096 4.120 -0.000 0.000 0.239 17 V C 1.207 177.465 176.094 0.273 0.000 1.113 17 V CA 0.785 63.034 62.300 -0.085 0.000 1.137 17 V CB -0.054 31.467 31.823 -0.504 0.000 0.865 17 V HN 0.184 nan 8.190 nan 0.000 0.482 18 F N -0.356 119.676 119.950 0.137 0.000 2.473 18 F HA 0.179 4.706 4.527 -0.000 0.000 0.294 18 F C 2.254 178.000 175.800 -0.089 0.000 1.103 18 F CA 0.644 58.647 58.000 0.005 0.000 1.442 18 F CB -0.499 38.159 39.000 -0.570 0.000 1.097 18 F HN 0.246 nan 8.300 nan 0.000 0.547 19 H N -1.381 117.935 119.070 0.410 0.000 2.249 19 H HA 0.411 4.967 4.556 -0.000 0.000 0.261 19 H C 2.260 177.620 175.328 0.054 0.000 0.976 19 H CA 0.818 57.024 56.048 0.263 0.000 1.322 19 H CB -0.836 29.017 29.762 0.152 0.000 1.418 19 H HN 0.036 nan 8.280 nan 0.000 0.561 20 A N 2.185 125.071 122.820 0.110 0.000 1.917 20 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 20 A C -0.344 177.094 177.584 -0.244 0.000 1.182 20 A CA 2.042 53.972 52.037 -0.179 0.000 0.633 20 A CB -1.511 17.357 19.000 -0.219 0.000 0.819 20 A HN 0.320 nan 8.150 nan 0.000 0.448 21 P HA -0.085 nan 4.420 nan 0.000 0.220 21 P C 0.773 177.758 177.300 -0.524 0.000 1.148 21 P CA 0.984 63.886 63.100 -0.329 0.000 0.803 21 P CB -0.113 31.197 31.700 -0.649 0.000 0.782 22 F N -1.728 118.213 119.950 -0.014 0.000 2.374 22 F HA 0.135 4.662 4.527 -0.000 0.000 0.291 22 F C 2.224 177.844 175.800 -0.300 0.000 1.084 22 F CA 0.317 58.271 58.000 -0.078 0.000 1.413 22 F CB -1.246 37.798 39.000 0.074 0.000 1.099 22 F HN -0.241 nan 8.300 nan 0.000 0.534 23 I N -0.651 119.679 120.570 -0.401 0.000 2.163 23 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 23 I C 2.691 178.701 176.117 -0.178 0.000 1.085 23 I CA 1.557 62.556 61.300 -0.502 0.000 1.347 23 I CB -0.642 37.062 38.000 -0.493 0.000 1.044 23 I HN 0.152 nan 8.210 nan 0.000 0.408 24 S N 0.396 116.004 115.700 -0.153 0.000 2.354 24 S HA -0.236 4.234 4.470 -0.000 0.000 0.219 24 S C 2.246 176.848 174.600 0.003 0.000 1.035 24 S CA 2.581 60.760 58.200 -0.035 0.000 1.037 24 S CB -0.550 62.697 63.200 0.078 0.000 0.956 24 S HN 0.647 nan 8.310 nan 0.000 0.428 25 T N 0.128 114.675 114.554 -0.011 0.000 2.867 25 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 25 T C 0.969 175.678 174.700 0.016 0.000 1.057 25 T CA 0.643 62.744 62.100 0.003 0.000 1.136 25 T CB -0.698 68.167 68.868 -0.004 0.000 0.874 25 T HN 0.317 nan 8.240 nan 0.000 0.466 26 N N 3.368 122.096 118.700 0.046 0.000 2.452 26 N HA 0.071 4.811 4.740 -0.000 0.000 0.266 26 N C -1.621 173.905 175.510 0.027 0.000 1.209 26 N CA -1.458 51.640 53.050 0.081 0.000 0.929 26 N CB 1.581 40.192 38.487 0.206 0.000 1.063 26 N HN 0.194 nan 8.380 nan 0.000 0.472 27 P HA -0.044 nan 4.420 nan 0.000 0.233 27 P C 0.288 177.393 177.300 -0.324 0.000 1.167 27 P CA 1.009 63.952 63.100 -0.262 0.000 0.770 27 P CB 0.197 31.668 31.700 -0.381 0.000 0.837 28 H N -1.618 117.375 119.070 -0.128 0.000 2.539 28 H HA 0.267 4.823 4.556 -0.000 0.000 0.269 28 H C 0.231 175.352 175.328 -0.344 0.000 0.980 28 H CA 0.169 56.016 56.048 -0.336 0.000 1.152 28 H CB -0.154 29.099 29.762 -0.849 0.000 1.407 28 H HN 0.184 nan 8.280 nan 0.000 0.564 29 F N 0.476 120.429 119.950 0.005 0.000 2.577 29 F HA 0.314 4.841 4.527 -0.000 0.000 0.318 29 F C 0.327 176.115 175.800 -0.020 0.000 1.065 29 F CA -0.958 57.048 58.000 0.009 0.000 0.929 29 F CB 2.462 41.451 39.000 -0.018 0.000 1.237 29 F HN -0.174 nan 8.300 nan 0.000 0.468 30 E N 2.209 122.515 120.200 0.177 0.000 2.176 30 E HA 0.318 4.668 4.350 -0.000 0.000 0.267 30 E C -1.393 175.287 176.600 0.134 0.000 0.893 30 E CA -1.056 55.418 56.400 0.123 0.000 0.761 30 E CB 1.652 31.408 29.700 0.094 0.000 1.133 30 E HN 0.545 nan 8.360 nan 0.000 0.409 31 L N 6.703 127.968 121.223 0.069 0.000 2.448 31 L HA 0.079 4.419 4.340 -0.000 0.000 0.278 31 L C -0.165 176.742 176.870 0.062 0.000 1.201 31 L CA 0.486 55.331 54.840 0.007 0.000 1.036 31 L CB -0.542 41.439 42.059 -0.130 0.000 1.325 31 L HN 0.655 nan 8.230 nan 0.000 0.441 32 Y N 4.119 124.402 120.300 -0.028 0.000 2.230 32 Y HA 0.262 4.812 4.550 -0.000 0.000 0.294 32 Y C 0.510 176.388 175.900 -0.036 0.000 1.120 32 Y CA 0.623 58.710 58.100 -0.022 0.000 1.129 32 Y CB 0.412 38.866 38.460 -0.009 0.000 1.040 32 Y HN 0.403 nan 8.280 nan 0.000 0.519 33 K N 0.765 121.089 120.400 -0.127 0.000 2.422 33 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 33 K C -1.743 174.800 176.600 -0.094 0.000 0.933 33 K CA -0.670 55.486 56.287 -0.218 0.000 0.798 33 K CB 2.567 34.917 32.500 -0.250 0.000 1.238 33 K HN -0.006 nan 8.250 nan 0.000 0.428 34 I N 2.318 122.820 120.570 -0.114 0.000 2.499 34 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 34 I C -0.498 175.597 176.117 -0.038 0.000 1.048 34 I CA -1.263 59.993 61.300 -0.073 0.000 1.062 34 I CB 2.131 40.029 38.000 -0.170 0.000 1.238 34 I HN 0.190 nan 8.210 nan 0.000 0.426 35 V N 5.993 125.930 119.914 0.038 0.000 2.439 35 V HA 0.195 4.314 4.120 -0.000 0.000 0.271 35 V C 0.142 176.288 176.094 0.087 0.000 1.040 35 V CA -0.141 62.200 62.300 0.068 0.000 1.002 35 V CB 0.271 32.177 31.823 0.138 0.000 1.000 35 V HN 0.688 nan 8.190 nan 0.000 0.477 36 E N 4.353 124.585 120.200 0.053 0.000 2.224 36 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 36 E C 0.347 176.984 176.600 0.061 0.000 0.878 36 E CA -0.900 55.544 56.400 0.073 0.000 0.759 36 E CB 2.206 31.932 29.700 0.044 0.000 1.164 36 E HN 0.326 nan 8.360 nan 0.000 0.414 37 R N 1.442 121.989 120.500 0.078 0.000 2.080 37 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 37 R C 1.525 177.853 176.300 0.046 0.000 1.137 37 R CA 2.526 58.665 56.100 0.065 0.000 0.943 37 R CB -0.159 30.184 30.300 0.071 0.000 0.846 37 R HN 0.632 nan 8.270 nan 0.000 0.431 38 S N -2.265 113.463 115.700 0.046 0.000 2.692 38 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 38 S C 0.524 175.143 174.600 0.031 0.000 1.080 38 S CA -0.601 57.619 58.200 0.033 0.000 1.058 38 S CB 0.985 64.204 63.200 0.033 0.000 0.982 38 S HN 0.019 nan 8.310 nan 0.000 0.534 39 K N 1.353 121.779 120.400 0.044 0.000 2.117 39 K HA 0.424 4.744 4.320 -0.000 0.000 0.240 39 K C -0.218 176.398 176.600 0.028 0.000 1.031 39 K CA -0.130 56.184 56.287 0.045 0.000 0.909 39 K CB 0.405 32.948 32.500 0.073 0.000 1.097 39 K HN 0.207 nan 8.250 nan 0.000 0.492 40 E N 1.136 121.350 120.200 0.023 0.000 3.575 40 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 40 E C 0.520 177.120 176.600 -0.001 0.000 0.999 40 E CA 0.061 56.456 56.400 -0.010 0.000 1.315 40 E CB 0.245 29.935 29.700 -0.017 0.000 1.146 40 E HN 0.418 nan 8.360 nan 0.000 0.453 41 L N 0.492 121.750 121.223 0.059 0.000 2.079 41 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 41 L C 2.459 179.392 176.870 0.105 0.000 1.081 41 L CA 1.693 56.627 54.840 0.157 0.000 0.752 41 L CB -0.488 41.788 42.059 0.361 0.000 0.896 41 L HN 0.253 nan 8.230 nan 0.000 0.433 42 S N -0.968 114.585 115.700 -0.244 0.000 2.481 42 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 42 S C 1.849 176.369 174.600 -0.134 0.000 0.996 42 S CA 0.484 58.394 58.200 -0.483 0.000 0.942 42 S CB -0.195 62.365 63.200 -1.067 0.000 0.768 42 S HN 0.344 nan 8.310 nan 0.000 0.520 43 K N 0.942 121.283 120.400 -0.098 0.000 2.103 43 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 43 K C 2.257 178.819 176.600 -0.063 0.000 1.048 43 K CA 1.664 57.913 56.287 -0.064 0.000 0.930 43 K CB -0.176 32.295 32.500 -0.049 0.000 0.716 43 K HN 0.416 nan 8.250 nan 0.000 0.444 44 E N 0.570 120.736 120.200 -0.057 0.000 2.077 44 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 44 E C 1.871 178.383 176.600 -0.146 0.000 0.989 44 E CA 1.448 57.806 56.400 -0.071 0.000 0.800 44 E CB 0.132 29.810 29.700 -0.036 0.000 0.746 44 E HN 0.098 nan 8.360 nan 0.000 0.452 45 R N -1.723 118.621 120.500 -0.258 0.000 2.206 45 R HA 0.083 4.423 4.340 -0.000 0.000 0.198 45 R C -0.001 175.853 176.300 -0.744 0.000 0.986 45 R CA 0.259 56.026 56.100 -0.556 0.000 1.029 45 R CB 0.418 30.241 30.300 -0.795 0.000 0.966 45 R HN 0.138 nan 8.270 nan 0.000 0.487 46 Y N 0.251 120.526 120.300 -0.042 0.000 2.562 46 Y HA 0.333 4.883 4.550 -0.000 0.000 0.363 46 Y C -1.930 173.920 175.900 -0.083 0.000 0.991 46 Y CA -2.667 55.394 58.100 -0.066 0.000 1.121 46 Y CB 1.318 39.724 38.460 -0.090 0.000 1.159 46 Y HN 0.054 nan 8.280 nan 0.000 0.651 47 P HA -0.079 nan 4.420 nan 0.000 0.233 47 P C 0.415 177.710 177.300 -0.008 0.000 1.167 47 P CA 1.098 64.189 63.100 -0.014 0.000 0.770 47 P CB 0.539 32.221 31.700 -0.029 0.000 0.837 48 Q N -0.723 119.086 119.800 0.015 0.000 2.319 48 Q HA 0.292 4.632 4.340 -0.000 0.000 0.202 48 Q C 0.754 176.746 176.000 -0.013 0.000 0.896 48 Q CA -0.331 55.475 55.803 0.005 0.000 0.942 48 Q CB 0.370 29.122 28.738 0.023 0.000 1.083 48 Q HN 0.148 nan 8.270 nan 0.000 0.510 49 A N 0.856 123.664 122.820 -0.021 0.000 2.351 49 A HA 0.413 4.733 4.320 -0.000 0.000 0.257 49 A C -0.091 177.411 177.584 -0.137 0.000 1.087 49 A CA -0.253 51.732 52.037 -0.087 0.000 0.798 49 A CB 0.784 19.728 19.000 -0.093 0.000 1.033 49 A HN 0.069 nan 8.150 nan 0.000 0.488 50 S N 0.943 116.509 115.700 -0.224 0.000 2.442 50 S HA 0.461 4.931 4.470 -0.000 0.000 0.297 50 S C -0.195 174.290 174.600 -0.192 0.000 1.131 50 S CA -0.228 57.843 58.200 -0.216 0.000 1.092 50 S CB 0.574 63.600 63.200 -0.291 0.000 0.998 50 S HN 0.503 nan 8.310 nan 0.000 0.478 51 I N 4.063 124.549 120.570 -0.141 0.000 2.396 51 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 51 I C 0.258 176.319 176.117 -0.093 0.000 1.056 51 I CA -0.469 60.762 61.300 -0.115 0.000 1.365 51 I CB 0.649 38.591 38.000 -0.096 0.000 1.407 51 I HN 0.359 nan 8.210 nan 0.000 0.509 52 V N 4.535 124.401 119.914 -0.079 0.000 2.994 52 V HA 0.584 4.703 4.120 -0.000 0.000 0.318 52 V C 0.710 176.792 176.094 -0.021 0.000 1.085 52 V CA -0.853 61.413 62.300 -0.057 0.000 0.998 52 V CB 2.047 33.828 31.823 -0.070 0.000 1.063 52 V HN 0.645 nan 8.190 nan 0.000 0.447 53 R N 1.044 121.539 120.500 -0.009 0.000 2.334 53 R HA 0.331 4.671 4.340 -0.000 0.000 0.216 53 R C 0.528 176.851 176.300 0.037 0.000 0.905 53 R CA 0.798 56.907 56.100 0.015 0.000 1.064 53 R CB -0.019 30.288 30.300 0.011 0.000 1.046 53 R HN 1.011 nan 8.270 nan 0.000 0.508 54 S N -1.836 113.881 115.700 0.029 0.000 2.556 54 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 54 S C 0.265 174.888 174.600 0.038 0.000 1.135 54 S CA -0.855 57.376 58.200 0.052 0.000 0.858 54 S CB 0.958 64.176 63.200 0.030 0.000 1.114 54 S HN -0.015 nan 8.310 nan 0.000 0.468 55 F N 2.226 122.117 119.950 -0.099 0.000 2.134 55 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 55 F C 2.319 178.005 175.800 -0.189 0.000 1.097 55 F CA 1.915 59.793 58.000 -0.203 0.000 1.264 55 F CB -0.213 38.460 39.000 -0.546 0.000 1.001 55 F HN 0.798 nan 8.300 nan 0.000 0.479 56 K N 0.374 120.667 120.400 -0.179 0.000 2.160 56 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 56 K C 1.963 178.431 176.600 -0.220 0.000 1.047 56 K CA 1.962 58.129 56.287 -0.200 0.000 0.930 56 K CB -0.236 32.225 32.500 -0.064 0.000 0.720 56 K HN 0.415 nan 8.250 nan 0.000 0.450 57 E N 0.344 120.443 120.200 -0.169 0.000 2.204 57 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 57 E C 1.945 178.444 176.600 -0.168 0.000 0.990 57 E CA 0.866 57.187 56.400 -0.132 0.000 0.821 57 E CB 0.024 29.672 29.700 -0.087 0.000 0.750 57 E HN 0.311 nan 8.360 nan 0.000 0.477 58 L N 0.372 121.424 121.223 -0.286 0.000 2.072 58 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 58 L C 2.825 179.531 176.870 -0.274 0.000 1.079 58 L CA 1.589 56.261 54.840 -0.279 0.000 0.752 58 L CB -0.852 40.966 42.059 -0.402 0.000 0.906 58 L HN 0.297 nan 8.230 nan 0.000 0.436 59 T N -3.554 110.758 114.554 -0.402 0.000 2.995 59 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 59 T C 1.452 176.069 174.700 -0.138 0.000 1.091 59 T CA 0.827 62.768 62.100 -0.264 0.000 1.128 59 T CB -0.172 68.532 68.868 -0.273 0.000 0.891 59 T HN 0.354 nan 8.240 nan 0.000 0.492 60 E N 0.997 121.122 120.200 -0.125 0.000 2.489 60 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 60 E C -0.028 176.547 176.600 -0.042 0.000 1.057 60 E CA -0.107 56.251 56.400 -0.070 0.000 0.866 60 E CB 0.192 29.855 29.700 -0.062 0.000 0.916 60 E HN 0.428 nan 8.360 nan 0.000 0.500 61 D N 0.988 121.367 120.400 -0.034 0.000 2.359 61 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 61 D C -1.671 174.626 176.300 -0.005 0.000 1.118 61 D CA -2.515 51.491 54.000 0.009 0.000 0.844 61 D CB 1.424 42.271 40.800 0.078 0.000 1.059 61 D HN -0.118 nan 8.370 nan 0.000 0.493 62 P HA -0.068 nan 4.420 nan 0.000 0.226 62 P C 0.805 178.070 177.300 -0.058 0.000 1.153 62 P CA 0.498 63.580 63.100 -0.030 0.000 0.777 62 P CB 0.665 32.350 31.700 -0.024 0.000 0.794 63 E N -0.030 120.121 120.200 -0.081 0.000 2.274 63 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 63 E C 1.063 177.510 176.600 -0.256 0.000 0.996 63 E CA 0.172 56.457 56.400 -0.192 0.000 0.840 63 E CB -0.217 29.307 29.700 -0.294 0.000 0.772 63 E HN 0.407 nan 8.360 nan 0.000 0.491 64 I N 2.351 122.829 120.570 -0.154 0.000 2.471 64 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 64 I C 1.043 177.126 176.117 -0.058 0.000 1.079 64 I CA 0.064 61.305 61.300 -0.099 0.000 1.398 64 I CB 0.657 38.664 38.000 0.013 0.000 1.403 64 I HN -0.171 nan 8.210 nan 0.000 0.530 65 D N 5.268 125.642 120.400 -0.043 0.000 2.338 65 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 65 D C 0.019 176.346 176.300 0.044 0.000 0.997 65 D CA 0.785 54.779 54.000 -0.011 0.000 0.880 65 D CB 0.821 41.605 40.800 -0.027 0.000 0.980 65 D HN 0.207 nan 8.370 nan 0.000 0.509 66 L N 0.792 122.064 121.223 0.081 0.000 2.464 66 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 66 L C -1.756 175.198 176.870 0.139 0.000 0.965 66 L CA -0.532 54.391 54.840 0.139 0.000 0.833 66 L CB 2.338 44.532 42.059 0.226 0.000 1.296 66 L HN -0.242 nan 8.230 nan 0.000 0.405 67 I N 5.184 125.840 120.570 0.143 0.000 2.406 67 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 67 I C -0.715 175.512 176.117 0.183 0.000 0.999 67 I CA -0.969 60.423 61.300 0.153 0.000 1.124 67 I CB 2.069 40.154 38.000 0.141 0.000 1.289 67 I HN 0.265 nan 8.210 nan 0.000 0.441 68 V N 7.342 127.350 119.914 0.157 0.000 2.348 68 V HA 0.182 4.302 4.120 -0.000 0.000 0.270 68 V C 0.154 176.303 176.094 0.092 0.000 1.037 68 V CA -0.608 61.744 62.300 0.085 0.000 0.872 68 V CB 1.353 33.160 31.823 -0.027 0.000 1.002 68 V HN 0.399 nan 8.190 nan 0.000 0.464 69 V N 6.520 126.480 119.914 0.077 0.000 2.299 69 V HA 0.229 4.349 4.120 -0.000 0.000 0.255 69 V C 0.819 176.862 176.094 -0.086 0.000 1.100 69 V CA -0.321 62.008 62.300 0.048 0.000 0.938 69 V CB 0.259 32.094 31.823 0.020 0.000 1.139 69 V HN 1.040 nan 8.190 nan 0.000 0.490 70 N N 2.045 120.763 118.700 0.030 0.000 2.351 70 N HA 0.028 4.768 4.740 -0.000 0.000 0.254 70 N C 0.403 176.038 175.510 0.209 0.000 1.241 70 N CA -0.244 52.876 53.050 0.117 0.000 0.883 70 N CB 0.353 38.914 38.487 0.123 0.000 1.202 70 N HN 0.554 nan 8.380 nan 0.000 0.512 71 T N -1.829 112.847 114.554 0.204 0.000 2.754 71 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 71 T C -2.570 172.241 174.700 0.184 0.000 0.997 71 T CA -1.259 60.945 62.100 0.174 0.000 0.982 71 T CB 0.219 69.151 68.868 0.107 0.000 1.027 71 T HN -0.076 nan 8.240 nan 0.000 0.529 72 P HA 0.092 nan 4.420 nan 0.000 0.266 72 P C 0.420 177.536 177.300 -0.307 0.000 1.193 72 P CA -0.048 63.008 63.100 -0.074 0.000 0.770 72 P CB 0.238 31.890 31.700 -0.080 0.000 0.836 73 D N 1.942 122.088 120.400 -0.424 0.000 2.200 73 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 73 D C 1.393 177.356 176.300 -0.562 0.000 1.008 73 D CA 2.133 55.705 54.000 -0.713 0.000 0.872 73 D CB -0.899 39.704 40.800 -0.329 0.000 0.923 73 D HN 0.640 nan 8.370 nan 0.000 0.447 74 N N -0.245 118.262 118.700 -0.321 0.000 2.381 74 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 74 N C 1.398 176.773 175.510 -0.224 0.000 1.025 74 N CA 1.729 54.649 53.050 -0.216 0.000 0.888 74 N CB -0.302 38.094 38.487 -0.152 0.000 0.965 74 N HN 0.235 nan 8.380 nan 0.000 0.438 75 T N -3.699 110.651 114.554 -0.339 0.000 3.081 75 T HA 0.037 4.387 4.350 -0.000 0.000 0.255 75 T C 1.343 175.826 174.700 -0.362 0.000 1.113 75 T CA 0.317 62.075 62.100 -0.570 0.000 1.082 75 T CB -0.636 67.554 68.868 -1.129 0.000 0.939 75 T HN 0.369 nan 8.240 nan 0.000 0.506 76 H N -0.773 118.162 119.070 -0.224 0.000 2.357 76 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 76 H C 2.047 177.388 175.328 0.022 0.000 1.082 76 H CA 1.569 57.573 56.048 -0.074 0.000 1.342 76 H CB -0.139 29.634 29.762 0.018 0.000 1.389 76 H HN 0.420 nan 8.280 nan 0.000 0.511 77 Y N 1.854 122.172 120.300 0.029 0.000 2.145 77 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 77 Y C 2.503 178.432 175.900 0.049 0.000 1.145 77 Y CA 1.698 59.791 58.100 -0.010 0.000 1.148 77 Y CB -0.220 38.199 38.460 -0.068 0.000 0.981 77 Y HN 0.141 nan 8.280 nan 0.000 0.507 78 E N -1.127 119.016 120.200 -0.094 0.000 2.047 78 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 78 E C 1.933 178.581 176.600 0.081 0.000 0.987 78 E CA 1.408 57.743 56.400 -0.109 0.000 0.799 78 E CB -0.361 29.382 29.700 0.072 0.000 0.752 78 E HN 0.523 nan 8.360 nan 0.000 0.449 79 Y N 0.254 120.460 120.300 -0.155 0.000 2.163 79 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 79 Y C 2.368 178.291 175.900 0.038 0.000 1.136 79 Y CA 0.830 58.789 58.100 -0.235 0.000 1.147 79 Y CB -1.113 36.897 38.460 -0.750 0.000 0.987 79 Y HN 0.138 nan 8.280 nan 0.000 0.509 80 A N 0.031 122.964 122.820 0.189 0.000 1.933 80 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 80 A C 2.649 180.314 177.584 0.135 0.000 1.175 80 A CA 1.786 53.939 52.037 0.194 0.000 0.628 80 A CB -1.414 17.712 19.000 0.210 0.000 0.814 80 A HN 0.456 nan 8.150 nan 0.000 0.444 81 G N -0.589 108.220 108.800 0.015 0.000 2.418 81 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 81 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 81 G C 1.650 176.565 174.900 0.025 0.000 1.158 81 G CA 1.220 46.288 45.100 -0.053 0.000 0.771 81 G HN 0.471 nan 8.290 nan 0.000 0.545 82 M N 0.768 120.418 119.600 0.082 0.000 2.086 82 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 82 M C 3.071 179.435 176.300 0.107 0.000 1.067 82 M CA 1.496 56.864 55.300 0.112 0.000 1.116 82 M CB -0.265 32.456 32.600 0.201 0.000 1.348 82 M HN 0.314 nan 8.290 nan 0.000 0.407 83 A N 0.469 123.396 122.820 0.178 0.000 1.902 83 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 83 A C 2.105 179.741 177.584 0.087 0.000 1.181 83 A CA 1.426 53.537 52.037 0.123 0.000 0.623 83 A CB -0.945 18.186 19.000 0.218 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.443 84 L N -0.605 120.678 121.223 0.100 0.000 2.017 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 84 L C 2.642 179.545 176.870 0.055 0.000 1.073 84 L CA 1.302 56.191 54.840 0.082 0.000 0.745 84 L CB -0.594 41.522 42.059 0.095 0.000 0.894 84 L HN 0.349 nan 8.230 nan 0.000 0.432 85 E N 0.365 120.592 120.200 0.046 0.000 2.160 85 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 85 E C 2.094 178.707 176.600 0.021 0.000 0.991 85 E CA 1.404 57.823 56.400 0.031 0.000 0.810 85 E CB -0.168 29.546 29.700 0.025 0.000 0.742 85 E HN 0.478 nan 8.360 nan 0.000 0.466 86 A N -0.046 122.785 122.820 0.018 0.000 2.235 86 A HA 0.245 4.565 4.320 -0.000 0.000 0.208 86 A C 1.615 179.201 177.584 0.004 0.000 1.172 86 A CA 1.038 53.075 52.037 0.001 0.000 0.786 86 A CB -0.236 18.753 19.000 -0.019 0.000 0.804 86 A HN 0.281 nan 8.150 nan 0.000 0.479 87 G N -1.058 107.752 108.800 0.017 0.000 2.132 87 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.234 87 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.234 87 G C -0.007 174.905 174.900 0.021 0.000 0.989 87 G CA 0.458 45.568 45.100 0.018 0.000 0.676 87 G HN 0.488 nan 8.290 nan 0.000 0.522 88 K N 1.175 121.594 120.400 0.032 0.000 2.130 88 K HA 0.468 4.788 4.320 -0.000 0.000 0.268 88 K C 0.665 177.308 176.600 0.071 0.000 0.983 88 K CA -0.697 55.616 56.287 0.042 0.000 0.893 88 K CB 0.550 33.073 32.500 0.039 0.000 1.066 88 K HN 0.250 nan 8.250 nan 0.000 0.450 89 N N 0.823 119.569 118.700 0.077 0.000 2.453 89 N HA 0.115 4.855 4.740 -0.000 0.000 0.253 89 N C -0.771 174.817 175.510 0.130 0.000 1.252 89 N CA 0.060 53.172 53.050 0.104 0.000 0.917 89 N CB 0.825 39.375 38.487 0.105 0.000 1.117 89 N HN 0.068 nan 8.380 nan 0.000 0.442 90 V N 1.557 121.558 119.914 0.145 0.000 2.686 90 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 90 V C -0.117 176.077 176.094 0.167 0.000 1.065 90 V CA -0.853 61.546 62.300 0.164 0.000 0.894 90 V CB 2.222 34.150 31.823 0.175 0.000 1.004 90 V HN 0.286 nan 8.190 nan 0.000 0.424 91 V N 5.252 125.277 119.914 0.184 0.000 2.398 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 91 V C -0.249 175.930 176.094 0.141 0.000 1.026 91 V CA -0.449 61.975 62.300 0.206 0.000 0.868 91 V CB 1.896 33.892 31.823 0.287 0.000 0.982 91 V HN 0.640 nan 8.190 nan 0.000 0.443 92 V N 4.136 124.126 119.914 0.126 0.000 2.459 92 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 92 V C 0.143 176.272 176.094 0.058 0.000 1.029 92 V CA -0.924 61.402 62.300 0.043 0.000 0.874 92 V CB 1.724 33.645 31.823 0.162 0.000 0.985 92 V HN 0.848 nan 8.190 nan 0.000 0.438 93 E N 2.530 122.714 120.200 -0.026 0.000 2.360 93 E HA 0.128 4.478 4.350 -0.000 0.000 0.269 93 E C -0.000 176.743 176.600 0.239 0.000 1.022 93 E CA -0.341 56.160 56.400 0.169 0.000 0.887 93 E CB 0.967 30.828 29.700 0.269 0.000 0.990 93 E HN 0.490 nan 8.360 nan 0.000 0.426 94 K N 4.414 124.940 120.400 0.210 0.000 2.491 94 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 94 K C -2.091 174.662 176.600 0.255 0.000 1.026 94 K CA -1.060 55.353 56.287 0.210 0.000 1.070 94 K CB 0.302 32.863 32.500 0.101 0.000 0.887 94 K HN 0.202 nan 8.250 nan 0.000 0.481 95 P HA -0.024 nan 4.420 nan 0.000 0.282 95 P C 0.208 177.743 177.300 0.391 0.000 1.262 95 P CA -0.364 62.875 63.100 0.232 0.000 0.773 95 P CB 0.530 32.291 31.700 0.101 0.000 0.879 96 F N 3.777 123.835 119.950 0.179 0.000 2.025 96 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 96 F C 0.794 176.713 175.800 0.200 0.000 1.132 96 F CA 2.201 60.307 58.000 0.177 0.000 1.191 96 F CB -0.764 38.307 39.000 0.119 0.000 0.963 96 F HN 0.408 nan 8.300 nan 0.000 0.481 97 T N -3.143 111.332 114.554 -0.132 0.000 2.838 97 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 97 T C 0.720 175.340 174.700 -0.133 0.000 1.113 97 T CA -0.114 61.849 62.100 -0.228 0.000 1.008 97 T CB 1.228 69.800 68.868 -0.493 0.000 1.259 97 T HN 0.215 nan 8.240 nan 0.000 0.520 98 S N -0.321 115.285 115.700 -0.156 0.000 2.470 98 S HA 0.202 4.672 4.470 -0.000 0.000 0.225 98 S C 0.988 175.496 174.600 -0.154 0.000 1.006 98 S CA 0.671 58.785 58.200 -0.144 0.000 0.934 98 S CB -0.741 62.372 63.200 -0.145 0.000 0.778 98 S HN 1.329 nan 8.310 nan 0.000 0.517 99 T N -2.989 111.447 114.554 -0.196 0.000 2.906 99 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 99 T C 0.673 175.283 174.700 -0.151 0.000 1.075 99 T CA -0.285 61.718 62.100 -0.162 0.000 1.005 99 T CB 1.358 70.120 68.868 -0.178 0.000 1.136 99 T HN -0.087 nan 8.240 nan 0.000 0.498 100 T N 0.724 115.229 114.554 -0.082 0.000 2.746 100 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 100 T C 1.811 176.478 174.700 -0.055 0.000 1.039 100 T CA 1.478 63.555 62.100 -0.039 0.000 1.142 100 T CB -0.333 68.535 68.868 0.001 0.000 0.866 100 T HN 0.730 nan 8.240 nan 0.000 0.444 101 K N 0.883 121.235 120.400 -0.079 0.000 2.032 101 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 101 K C 2.410 178.946 176.600 -0.107 0.000 1.048 101 K CA 1.489 57.730 56.287 -0.076 0.000 0.927 101 K CB -0.095 32.353 32.500 -0.085 0.000 0.712 101 K HN 0.391 nan 8.250 nan 0.000 0.441 102 Q N -0.738 118.923 119.800 -0.231 0.000 2.084 102 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 102 Q C 2.147 178.055 176.000 -0.155 0.000 0.978 102 Q CA 1.514 57.114 55.803 -0.340 0.000 0.844 102 Q CB -0.218 28.075 28.738 -0.742 0.000 0.898 102 Q HN 0.543 nan 8.270 nan 0.000 0.426 103 G N 0.880 109.536 108.800 -0.240 0.000 2.418 103 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 103 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 103 G C 1.081 176.061 174.900 0.134 0.000 1.158 103 G CA 0.661 45.611 45.100 -0.250 0.000 0.771 103 G HN 0.313 nan 8.290 nan 0.000 0.545 104 E N 0.015 120.270 120.200 0.091 0.000 2.110 104 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 104 E C 2.282 178.951 176.600 0.115 0.000 0.988 104 E CA 0.903 57.369 56.400 0.110 0.000 0.804 104 E CB -0.102 29.635 29.700 0.063 0.000 0.745 104 E HN 0.626 nan 8.360 nan 0.000 0.458 105 E N 0.918 121.180 120.200 0.104 0.000 2.051 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 105 E C 2.188 178.885 176.600 0.163 0.000 0.991 105 E CA 0.768 57.246 56.400 0.131 0.000 0.799 105 E CB 0.022 29.821 29.700 0.165 0.000 0.748 105 E HN 0.216 nan 8.360 nan 0.000 0.449 106 L N 0.584 121.933 121.223 0.209 0.000 2.056 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 106 L C 2.595 179.607 176.870 0.238 0.000 1.078 106 L CA 0.814 55.796 54.840 0.236 0.000 0.749 106 L CB -0.366 41.876 42.059 0.306 0.000 0.901 106 L HN 0.242 nan 8.230 nan 0.000 0.433 107 I N 0.066 120.794 120.570 0.263 0.000 2.226 107 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 107 I C 2.817 179.008 176.117 0.124 0.000 1.100 107 I CA 1.184 62.599 61.300 0.192 0.000 1.374 107 I CB -0.418 37.691 38.000 0.182 0.000 1.057 107 I HN 0.194 nan 8.210 nan 0.000 0.413 108 A N 0.594 123.482 122.820 0.113 0.000 1.933 108 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 108 A C 2.236 179.867 177.584 0.078 0.000 1.175 108 A CA 1.528 53.614 52.037 0.081 0.000 0.628 108 A CB -0.710 18.334 19.000 0.073 0.000 0.814 108 A HN 0.396 nan 8.150 nan 0.000 0.444 109 L N -0.313 120.965 121.223 0.093 0.000 2.056 109 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 109 L C 2.628 179.546 176.870 0.080 0.000 1.078 109 L CA 2.150 57.039 54.840 0.082 0.000 0.749 109 L CB -0.888 41.223 42.059 0.087 0.000 0.901 109 L HN 0.314 nan 8.230 nan 0.000 0.433 110 A N -0.319 122.561 122.820 0.100 0.000 1.908 110 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 110 A C 2.474 180.104 177.584 0.076 0.000 1.181 110 A CA 2.133 54.228 52.037 0.097 0.000 0.627 110 A CB -0.685 18.388 19.000 0.122 0.000 0.818 110 A HN 0.545 nan 8.150 nan 0.000 0.445 111 K N -0.064 120.376 120.400 0.067 0.000 2.026 111 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 111 K C 2.175 178.799 176.600 0.040 0.000 1.048 111 K CA 1.775 58.091 56.287 0.047 0.000 0.929 111 K CB -0.223 32.300 32.500 0.037 0.000 0.713 111 K HN 0.434 nan 8.250 nan 0.000 0.439 112 K N 0.898 121.323 120.400 0.042 0.000 2.044 112 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 112 K C 1.338 177.957 176.600 0.032 0.000 1.049 112 K CA 1.783 58.091 56.287 0.035 0.000 0.927 112 K CB 0.085 32.608 32.500 0.038 0.000 0.713 112 K HN 0.075 nan 8.250 nan 0.000 0.443 113 K N -0.863 119.560 120.400 0.039 0.000 2.404 113 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 113 K C 0.454 177.073 176.600 0.032 0.000 1.023 113 K CA 0.492 56.799 56.287 0.034 0.000 1.094 113 K CB 0.671 33.194 32.500 0.039 0.000 0.841 113 K HN 0.467 nan 8.250 nan 0.000 0.523 114 G N 2.117 110.938 108.800 0.035 0.000 2.221 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 114 G C -0.135 174.790 174.900 0.043 0.000 1.041 114 G CA 0.139 45.258 45.100 0.032 0.000 0.807 114 G HN 0.166 nan 8.290 nan 0.000 0.502 115 L N -0.762 120.499 121.223 0.063 0.000 2.334 115 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 115 L C 0.927 177.868 176.870 0.119 0.000 1.020 115 L CA -1.139 53.748 54.840 0.079 0.000 0.812 115 L CB 1.769 43.875 42.059 0.077 0.000 1.264 115 L HN 0.257 nan 8.230 nan 0.000 0.439 116 M N 2.912 122.595 119.600 0.139 0.000 2.200 116 M HA 0.283 4.763 4.480 -0.000 0.000 0.355 116 M C -1.315 175.075 176.300 0.150 0.000 1.283 116 M CA -0.461 54.949 55.300 0.183 0.000 1.124 116 M CB 0.867 33.588 32.600 0.201 0.000 1.625 116 M HN 0.406 nan 8.290 nan 0.000 0.463 117 L N 5.476 126.790 121.223 0.151 0.000 2.353 117 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 117 L C -0.895 176.008 176.870 0.055 0.000 1.003 117 L CA 0.222 55.131 54.840 0.116 0.000 0.862 117 L CB 1.519 43.657 42.059 0.131 0.000 1.221 117 L HN 0.713 nan 8.230 nan 0.000 0.430 118 S N 3.798 119.529 115.700 0.051 0.000 2.509 118 S HA 0.816 5.286 4.470 -0.000 0.000 0.297 118 S C -0.867 173.770 174.600 0.062 0.000 1.118 118 S CA -0.538 57.687 58.200 0.041 0.000 1.074 118 S CB 1.422 64.668 63.200 0.076 0.000 1.038 118 S HN 0.378 nan 8.310 nan 0.000 0.498 119 V N 5.213 125.142 119.914 0.024 0.000 2.417 119 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 119 V C -0.816 175.341 176.094 0.105 0.000 1.024 119 V CA -0.786 61.526 62.300 0.020 0.000 0.861 119 V CB 1.011 32.751 31.823 -0.139 0.000 0.985 119 V HN 0.899 nan 8.190 nan 0.000 0.436 120 Y N 4.709 124.966 120.300 -0.072 0.000 2.336 120 Y HA 0.448 4.998 4.550 -0.000 0.000 0.335 120 Y C 0.269 176.016 175.900 -0.255 0.000 1.046 120 Y CA -0.078 57.800 58.100 -0.371 0.000 1.198 120 Y CB 0.823 38.991 38.460 -0.488 0.000 1.182 120 Y HN 0.624 nan 8.280 nan 0.000 0.502 121 Q N 6.089 125.275 119.800 -1.023 0.000 2.337 121 Q HA 0.144 4.484 4.340 -0.000 0.000 0.264 121 Q C 0.548 175.851 176.000 -1.162 0.000 1.007 121 Q CA -0.679 54.619 55.803 -0.840 0.000 0.727 121 Q CB 1.180 29.652 28.738 -0.443 0.000 1.256 121 Q HN 0.895 nan 8.270 nan 0.000 0.467 122 N N 2.683 120.621 118.700 -1.270 0.000 2.289 122 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 122 N C 0.937 176.063 175.510 -0.639 0.000 1.016 122 N CA 1.165 53.547 53.050 -1.114 0.000 0.872 122 N CB 0.147 37.917 38.487 -1.196 0.000 0.973 122 N HN 0.418 nan 8.380 nan 0.000 0.433 123 R N 0.173 120.378 120.500 -0.491 0.000 2.189 123 R HA 0.161 4.500 4.340 -0.000 0.000 0.223 123 R C 2.138 178.231 176.300 -0.344 0.000 1.092 123 R CA 0.362 56.279 56.100 -0.305 0.000 0.989 123 R CB -0.022 30.089 30.300 -0.314 0.000 0.876 123 R HN 0.172 nan 8.270 nan 0.000 0.457 124 R N -0.474 119.673 120.500 -0.588 0.000 2.193 124 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 124 R C 0.651 176.500 176.300 -0.751 0.000 1.110 124 R CA 1.108 56.728 56.100 -0.800 0.000 0.988 124 R CB -0.046 29.553 30.300 -1.168 0.000 0.871 124 R HN 0.401 nan 8.270 nan 0.000 0.458 125 W N 0.435 121.676 121.300 -0.098 0.000 3.005 125 W HA 0.212 4.872 4.660 -0.000 0.000 0.374 125 W C -0.177 176.500 176.519 0.263 0.000 1.076 125 W CA -0.938 56.414 57.345 0.012 0.000 1.794 125 W CB 0.373 29.710 29.460 -0.205 0.000 1.113 125 W HN -0.233 nan 8.180 nan 0.000 0.584 126 D N 0.228 120.846 120.400 0.364 0.000 2.339 126 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 126 D C 1.490 177.987 176.300 0.327 0.000 1.115 126 D CA 0.352 54.609 54.000 0.428 0.000 0.917 126 D CB 1.555 42.547 40.800 0.319 0.000 1.192 126 D HN 0.008 nan 8.370 nan 0.000 0.428 127 A N 2.571 125.568 122.820 0.294 0.000 1.917 127 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 127 A C 1.631 179.314 177.584 0.166 0.000 1.182 127 A CA 2.274 54.433 52.037 0.204 0.000 0.633 127 A CB -0.462 18.653 19.000 0.192 0.000 0.819 127 A HN 0.715 nan 8.150 nan 0.000 0.448 128 D N -1.194 119.347 120.400 0.236 0.000 2.084 128 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 128 D C 1.743 178.114 176.300 0.118 0.000 0.985 128 D CA 1.364 55.518 54.000 0.256 0.000 0.826 128 D CB -0.924 40.130 40.800 0.422 0.000 0.978 128 D HN 0.381 nan 8.370 nan 0.000 0.456 129 F N 1.271 121.250 119.950 0.049 0.000 2.134 129 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 129 F C 2.209 177.906 175.800 -0.171 0.000 1.097 129 F CA 1.116 59.053 58.000 -0.104 0.000 1.264 129 F CB -0.329 38.665 39.000 -0.009 0.000 1.001 129 F HN -0.094 nan 8.300 nan 0.000 0.479 130 L N -0.792 120.319 121.223 -0.187 0.000 2.131 130 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 130 L C 2.297 179.011 176.870 -0.260 0.000 1.092 130 L CA 1.688 56.376 54.840 -0.253 0.000 0.759 130 L CB -1.226 40.819 42.059 -0.025 0.000 0.903 130 L HN 0.137 nan 8.230 nan 0.000 0.435 131 T N -0.439 113.998 114.554 -0.195 0.000 2.746 131 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 131 T C 2.041 176.538 174.700 -0.338 0.000 1.039 131 T CA 1.238 63.217 62.100 -0.202 0.000 1.142 131 T CB -0.148 68.653 68.868 -0.112 0.000 0.866 131 T HN 0.054 nan 8.240 nan 0.000 0.444 132 V N 1.581 121.216 119.914 -0.464 0.000 2.295 132 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 132 V C 2.678 178.493 176.094 -0.464 0.000 1.049 132 V CA 1.607 63.586 62.300 -0.535 0.000 1.024 132 V CB -0.546 30.840 31.823 -0.730 0.000 0.648 132 V HN 0.387 nan 8.190 nan 0.000 0.447 133 R N -0.154 119.990 120.500 -0.594 0.000 2.091 133 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 133 R C 2.121 178.232 176.300 -0.315 0.000 1.136 133 R CA 2.081 57.874 56.100 -0.512 0.000 0.959 133 R CB -0.555 29.383 30.300 -0.604 0.000 0.856 133 R HN 0.585 nan 8.270 nan 0.000 0.437 134 D N 0.428 120.666 120.400 -0.271 0.000 2.117 134 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 134 D C 1.838 178.043 176.300 -0.158 0.000 0.982 134 D CA 0.852 54.748 54.000 -0.173 0.000 0.828 134 D CB 0.030 40.754 40.800 -0.127 0.000 0.967 134 D HN 0.113 nan 8.370 nan 0.000 0.464 135 I N 0.057 120.499 120.570 -0.213 0.000 2.226 135 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 135 I C 2.263 178.280 176.117 -0.167 0.000 1.100 135 I CA 0.722 61.884 61.300 -0.230 0.000 1.374 135 I CB -0.128 37.639 38.000 -0.388 0.000 1.057 135 I HN 0.131 nan 8.210 nan 0.000 0.413 136 L N 0.153 121.279 121.223 -0.163 0.000 2.056 136 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 136 L C 2.849 179.663 176.870 -0.093 0.000 1.078 136 L CA 1.242 56.020 54.840 -0.105 0.000 0.749 136 L CB -0.797 41.195 42.059 -0.112 0.000 0.901 136 L HN 0.226 nan 8.230 nan 0.000 0.433 137 A N 0.189 122.941 122.820 -0.115 0.000 1.940 137 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 137 A C 2.211 179.757 177.584 -0.065 0.000 1.176 137 A CA 1.651 53.635 52.037 -0.087 0.000 0.631 137 A CB -0.315 18.629 19.000 -0.094 0.000 0.814 137 A HN 0.339 nan 8.150 nan 0.000 0.446 138 K N -0.235 120.122 120.400 -0.071 0.000 2.444 138 K HA 0.156 4.476 4.320 -0.000 0.000 0.193 138 K C 0.119 176.687 176.600 -0.054 0.000 1.024 138 K CA 0.541 56.794 56.287 -0.057 0.000 1.077 138 K CB 0.145 32.611 32.500 -0.058 0.000 0.833 138 K HN 0.322 nan 8.250 nan 0.000 0.517 139 S N 1.021 116.688 115.700 -0.055 0.000 3.614 139 S HA -0.154 4.316 4.470 -0.000 0.000 0.360 139 S C 0.860 175.431 174.600 -0.049 0.000 1.023 139 S CA 0.184 58.359 58.200 -0.041 0.000 1.114 139 S CB -1.752 61.433 63.200 -0.025 0.000 0.907 139 S HN 0.348 nan 8.310 nan 0.000 0.470 140 L N -0.966 120.210 121.223 -0.078 0.000 2.191 140 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 140 L C 1.677 178.508 176.870 -0.065 0.000 1.103 140 L CA 0.921 55.704 54.840 -0.094 0.000 0.769 140 L CB -0.245 41.710 42.059 -0.173 0.000 0.908 140 L HN 0.372 nan 8.230 nan 0.000 0.438 141 L N -0.616 120.579 121.223 -0.046 0.000 2.628 141 L HA 0.304 4.644 4.340 -0.000 0.000 0.229 141 L C 1.319 178.188 176.870 -0.002 0.000 1.137 141 L CA 0.688 55.519 54.840 -0.014 0.000 0.909 141 L CB -0.871 41.191 42.059 0.005 0.000 1.137 141 L HN 0.298 nan 8.230 nan 0.000 0.470 142 G N 0.573 109.368 108.800 -0.009 0.000 2.509 142 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.259 142 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.259 142 G C 0.295 175.198 174.900 0.005 0.000 1.169 142 G CA 0.101 45.200 45.100 -0.002 0.000 0.953 142 G HN 0.375 nan 8.290 nan 0.000 0.563 143 R N 0.118 120.623 120.500 0.010 0.000 2.267 143 R HA 0.527 4.866 4.340 -0.000 0.000 0.319 143 R C 0.210 176.525 176.300 0.026 0.000 1.067 143 R CA -0.689 55.421 56.100 0.016 0.000 0.936 143 R CB 0.482 30.789 30.300 0.011 0.000 1.006 143 R HN 0.703 nan 8.270 nan 0.000 0.452 144 L N 5.796 127.042 121.223 0.037 0.000 2.416 144 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 144 L C 0.711 177.597 176.870 0.027 0.000 1.161 144 L CA 0.436 55.306 54.840 0.051 0.000 0.845 144 L CB 1.671 43.783 42.059 0.087 0.000 1.119 144 L HN 0.725 nan 8.230 nan 0.000 0.464 145 V N 0.416 120.352 119.914 0.036 0.000 3.539 145 V HA 0.452 4.572 4.120 -0.000 0.000 0.262 145 V C 0.267 176.367 176.094 0.011 0.000 1.381 145 V CA 0.116 62.425 62.300 0.014 0.000 1.060 145 V CB -0.048 31.786 31.823 0.019 0.000 0.842 145 V HN 0.811 nan 8.190 nan 0.000 0.445 146 E N -0.460 119.778 120.200 0.064 0.000 2.321 146 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 146 E C -2.300 174.380 176.600 0.134 0.000 0.902 146 E CA -0.813 55.640 56.400 0.089 0.000 0.758 146 E CB 2.780 32.578 29.700 0.163 0.000 1.213 146 E HN 0.361 nan 8.360 nan 0.000 0.426 147 Y N 2.532 122.810 120.300 -0.038 0.000 2.373 147 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 147 Y C -1.428 174.505 175.900 0.055 0.000 0.979 147 Y CA -0.395 57.723 58.100 0.029 0.000 1.080 147 Y CB 1.703 40.172 38.460 0.014 0.000 1.190 147 Y HN 0.508 nan 8.280 nan 0.000 0.446 148 E N 3.297 123.282 120.200 -0.358 0.000 2.272 148 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 148 E C -1.529 174.764 176.600 -0.513 0.000 0.877 148 E CA -1.015 55.205 56.400 -0.301 0.000 0.755 148 E CB 2.249 31.855 29.700 -0.156 0.000 1.192 148 E HN 0.427 nan 8.360 nan 0.000 0.422 149 S N 1.691 117.135 115.700 -0.427 0.000 2.614 149 S HA 0.547 5.017 4.470 -0.000 0.000 0.288 149 S C -1.337 172.985 174.600 -0.463 0.000 1.137 149 S CA -0.416 57.455 58.200 -0.548 0.000 0.992 149 S CB 1.285 64.201 63.200 -0.473 0.000 1.026 149 S HN 0.399 nan 8.310 nan 0.000 0.486 150 T N 4.609 118.834 114.554 -0.547 0.000 2.881 150 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 150 T C -1.381 173.042 174.700 -0.461 0.000 1.000 150 T CA -0.310 61.531 62.100 -0.433 0.000 0.978 150 T CB 0.595 69.283 68.868 -0.300 0.000 0.997 150 T HN 0.444 nan 8.240 nan 0.000 0.443 151 F N 2.730 122.515 119.950 -0.274 0.000 2.335 151 F HA 0.590 5.117 4.527 -0.000 0.000 0.365 151 F C 0.720 176.384 175.800 -0.227 0.000 1.122 151 F CA -1.158 56.710 58.000 -0.220 0.000 1.151 151 F CB 0.437 39.325 39.000 -0.187 0.000 1.282 151 F HN 0.646 nan 8.300 nan 0.000 0.513 152 A N 6.073 128.923 122.820 0.050 0.000 2.274 152 A HA 0.863 5.183 4.320 -0.000 0.000 0.309 152 A C 0.028 177.652 177.584 0.066 0.000 1.226 152 A CA -0.654 51.398 52.037 0.025 0.000 0.853 152 A CB 0.587 19.614 19.000 0.046 0.000 1.146 152 A HN 0.637 nan 8.150 nan 0.000 0.518 153 R N 0.597 121.133 120.500 0.060 0.000 2.836 153 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 153 R C -2.024 174.436 176.300 0.266 0.000 1.010 153 R CA -0.620 55.570 56.100 0.150 0.000 0.930 153 R CB 1.718 32.100 30.300 0.137 0.000 1.218 153 R HN 0.743 nan 8.270 nan 0.000 0.473 154 Y N 1.085 121.478 120.300 0.154 0.000 2.402 154 Y HA 0.465 5.015 4.550 -0.000 0.000 0.325 154 Y C -0.922 175.060 175.900 0.137 0.000 1.009 154 Y CA -0.430 57.753 58.100 0.140 0.000 1.278 154 Y CB 1.070 39.581 38.460 0.085 0.000 1.105 154 Y HN 0.464 nan 8.280 nan 0.000 0.476 155 R N 5.235 125.566 120.500 -0.283 0.000 2.515 155 R HA 0.401 4.741 4.340 -0.000 0.000 0.278 155 R C -1.406 174.706 176.300 -0.313 0.000 1.107 155 R CA -0.507 55.420 56.100 -0.289 0.000 0.945 155 R CB 1.274 31.456 30.300 -0.196 0.000 1.219 155 R HN 0.720 nan 8.270 nan 0.000 0.434 156 N N 3.070 121.611 118.700 -0.265 0.000 2.485 156 N HA 0.482 5.222 4.740 -0.000 0.000 0.280 156 N C -0.643 174.901 175.510 0.056 0.000 1.205 156 N CA -0.187 52.803 53.050 -0.101 0.000 0.959 156 N CB 1.326 39.733 38.487 -0.134 0.000 1.206 156 N HN 0.341 nan 8.380 nan 0.000 0.545 173 L N 1.291 122.637 121.223 0.205 0.000 2.093 173 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 173 L C 2.859 179.855 176.870 0.211 0.000 1.085 173 L CA 2.996 57.951 54.840 0.191 0.000 0.755 173 L CB -0.508 41.642 42.059 0.151 0.000 0.904 173 L HN 0.659 nan 8.230 nan 0.000 0.435 174 T N -1.754 112.854 114.554 0.091 0.000 2.788 174 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 174 T C 1.688 176.236 174.700 -0.253 0.000 1.044 174 T CA 1.817 63.670 62.100 -0.411 0.000 1.139 174 T CB -0.443 68.003 68.868 -0.704 0.000 0.867 174 T HN 0.320 nan 8.240 nan 0.000 0.454 175 Y N 1.490 121.798 120.300 0.013 0.000 2.133 175 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 175 Y C 2.774 178.613 175.900 -0.100 0.000 1.134 175 Y CA 1.363 59.451 58.100 -0.019 0.000 1.133 175 Y CB -0.185 38.281 38.460 0.010 0.000 0.987 175 Y HN 0.147 nan 8.280 nan 0.000 0.502 176 N N 0.102 118.865 118.700 0.105 0.000 2.080 176 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 176 N C 1.370 176.786 175.510 -0.158 0.000 1.036 176 N CA 1.849 54.895 53.050 -0.006 0.000 0.846 176 N CB -0.338 38.173 38.487 0.040 0.000 1.015 176 N HN 0.318 nan 8.380 nan 0.000 0.423 177 L N -1.504 119.681 121.223 -0.063 0.000 2.537 177 L HA 0.347 4.686 4.340 -0.000 0.000 0.224 177 L C 2.228 179.177 176.870 0.133 0.000 1.065 177 L CA 0.415 55.244 54.840 -0.019 0.000 0.860 177 L CB -0.408 41.649 42.059 -0.004 0.000 1.086 177 L HN 0.213 nan 8.230 nan 0.000 0.482 178 G N 0.860 109.668 108.800 0.014 0.000 2.469 178 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 178 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 178 G C 1.784 176.557 174.900 -0.212 0.000 1.150 178 G CA 1.289 46.221 45.100 -0.279 0.000 0.763 178 G HN 0.482 nan 8.290 nan 0.000 0.561 179 S N 0.503 116.046 115.700 -0.263 0.000 2.374 179 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 179 S C 1.968 176.478 174.600 -0.150 0.000 1.037 179 S CA 1.866 59.923 58.200 -0.237 0.000 1.024 179 S CB -0.854 62.197 63.200 -0.248 0.000 0.861 179 S HN 0.685 nan 8.310 nan 0.000 0.456 180 H N 1.404 120.494 119.070 0.032 0.000 2.357 180 H HA 0.188 4.744 4.556 -0.000 0.000 0.301 180 H C 2.207 177.536 175.328 0.002 0.000 1.082 180 H CA 1.347 57.413 56.048 0.031 0.000 1.342 180 H CB -0.233 29.634 29.762 0.176 0.000 1.389 180 H HN 0.241 nan 8.280 nan 0.000 0.511 181 L N 0.227 121.553 121.223 0.172 0.000 2.056 181 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 181 L C 2.252 179.147 176.870 0.043 0.000 1.078 181 L CA 1.130 56.010 54.840 0.067 0.000 0.749 181 L CB -0.348 41.765 42.059 0.091 0.000 0.901 181 L HN 0.305 nan 8.230 nan 0.000 0.433 182 I N 0.110 120.673 120.570 -0.011 0.000 2.202 182 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 182 I C 2.242 178.336 176.117 -0.039 0.000 1.091 182 I CA 1.561 62.840 61.300 -0.035 0.000 1.368 182 I CB -0.311 37.628 38.000 -0.101 0.000 1.058 182 I HN 0.293 nan 8.210 nan 0.000 0.410 183 D N 0.612 120.973 120.400 -0.064 0.000 2.106 183 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 183 D C 2.212 178.422 176.300 -0.149 0.000 0.997 183 D CA 1.787 55.726 54.000 -0.102 0.000 0.834 183 D CB 0.010 40.740 40.800 -0.118 0.000 0.956 183 D HN 0.327 nan 8.370 nan 0.000 0.448 184 Q N -0.368 119.316 119.800 -0.194 0.000 2.084 184 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 184 Q C 2.339 178.312 176.000 -0.044 0.000 0.978 184 Q CA 1.339 56.977 55.803 -0.273 0.000 0.844 184 Q CB -0.215 28.299 28.738 -0.372 0.000 0.898 184 Q HN 0.404 nan 8.270 nan 0.000 0.426 185 A N 0.966 123.806 122.820 0.033 0.000 1.902 185 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 185 A C 2.036 179.620 177.584 0.000 0.000 1.181 185 A CA 1.195 53.257 52.037 0.041 0.000 0.623 185 A CB -0.623 18.483 19.000 0.178 0.000 0.818 185 A HN 0.305 nan 8.150 nan 0.000 0.443 186 I N -0.918 119.646 120.570 -0.011 0.000 2.252 186 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 186 I C 2.720 178.797 176.117 -0.066 0.000 1.102 186 I CA 1.674 62.965 61.300 -0.015 0.000 1.385 186 I CB -0.330 37.660 38.000 -0.017 0.000 1.064 186 I HN 0.391 nan 8.210 nan 0.000 0.414 187 Q N 1.411 121.154 119.800 -0.096 0.000 2.096 187 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 187 Q C 2.092 177.978 176.000 -0.190 0.000 0.982 187 Q CA 1.898 57.641 55.803 -0.100 0.000 0.850 187 Q CB -0.276 28.429 28.738 -0.057 0.000 0.901 187 Q HN 0.505 nan 8.270 nan 0.000 0.422 188 L N -1.690 119.306 121.223 -0.379 0.000 2.131 188 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 188 L C 1.077 177.463 176.870 -0.807 0.000 1.087 188 L CA 0.783 55.139 54.840 -0.807 0.000 0.767 188 L CB -0.064 41.072 42.059 -1.538 0.000 0.917 188 L HN 0.216 nan 8.230 nan 0.000 0.441 189 F N -1.098 118.787 119.950 -0.107 0.000 2.817 189 F HA 0.485 5.012 4.527 -0.000 0.000 0.333 189 F C 1.143 176.914 175.800 -0.049 0.000 1.085 189 F CA -0.027 57.919 58.000 -0.089 0.000 1.170 189 F CB -0.003 38.923 39.000 -0.123 0.000 1.066 189 F HN 0.026 nan 8.300 nan 0.000 0.564 190 G N 1.118 109.965 108.800 0.078 0.000 2.712 190 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 190 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 190 G C -0.493 174.445 174.900 0.064 0.000 1.320 190 G CA -1.075 44.057 45.100 0.055 0.000 0.847 190 G HN -0.101 nan 8.290 nan 0.000 0.553 191 M N 1.989 121.615 119.600 0.044 0.000 2.228 191 M HA 0.268 4.748 4.480 -0.000 0.000 0.351 191 M C -1.574 174.758 176.300 0.054 0.000 1.233 191 M CA -1.500 53.824 55.300 0.040 0.000 1.129 191 M CB 0.503 33.119 32.600 0.027 0.000 1.604 191 M HN 0.494 nan 8.290 nan 0.000 0.457 192 P HA 0.184 nan 4.420 nan 0.000 0.276 192 P C -0.194 177.148 177.300 0.070 0.000 1.244 192 P CA -0.150 62.990 63.100 0.068 0.000 0.801 192 P CB 0.804 32.539 31.700 0.059 0.000 1.006 193 E N 0.393 120.653 120.200 0.099 0.000 2.150 193 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 193 E C 0.605 177.254 176.600 0.083 0.000 0.985 193 E CA 0.959 57.413 56.400 0.091 0.000 0.814 193 E CB 0.053 29.823 29.700 0.117 0.000 0.752 193 E HN 0.560 nan 8.360 nan 0.000 0.466 194 A N 0.022 122.897 122.820 0.092 0.000 2.609 194 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 194 A C -1.360 176.274 177.584 0.084 0.000 1.096 194 A CA -0.666 51.421 52.037 0.084 0.000 0.684 194 A CB 1.901 20.961 19.000 0.100 0.000 1.282 194 A HN -0.043 nan 8.150 nan 0.000 0.412 195 V N 1.084 121.048 119.914 0.084 0.000 2.531 195 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 195 V C -1.064 175.116 176.094 0.144 0.000 1.034 195 V CA -0.293 62.057 62.300 0.084 0.000 0.865 195 V CB 1.326 33.158 31.823 0.015 0.000 0.995 195 V HN 0.832 nan 8.190 nan 0.000 0.424 196 F N 4.541 124.526 119.950 0.058 0.000 2.436 196 F HA 0.855 5.382 4.527 -0.000 0.000 0.340 196 F C 0.102 175.931 175.800 0.048 0.000 1.113 196 F CA -0.415 57.631 58.000 0.077 0.000 1.022 196 F CB 1.319 40.400 39.000 0.136 0.000 1.128 196 F HN 0.606 nan 8.300 nan 0.000 0.466 197 A N 4.405 126.660 122.820 -0.942 0.000 2.486 197 A HA 0.562 4.881 4.320 -0.000 0.000 0.300 197 A C -2.012 175.038 177.584 -0.890 0.000 1.048 197 A CA -0.619 50.943 52.037 -0.792 0.000 0.696 197 A CB 1.465 20.211 19.000 -0.424 0.000 1.278 197 A HN 0.652 nan 8.150 nan 0.000 0.405 198 D N 1.310 121.407 120.400 -0.504 0.000 2.593 198 D HA 0.626 5.266 4.640 -0.000 0.000 0.251 198 D C -1.300 174.951 176.300 -0.081 0.000 1.140 198 D CA -0.068 53.845 54.000 -0.145 0.000 0.855 198 D CB 1.196 42.065 40.800 0.115 0.000 1.267 198 D HN 0.244 nan 8.370 nan 0.000 0.532 199 L N 2.210 123.228 121.223 -0.342 0.000 2.322 199 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 199 L C 0.772 177.533 176.870 -0.183 0.000 1.012 199 L CA -0.532 54.084 54.840 -0.373 0.000 0.815 199 L CB 2.186 43.783 42.059 -0.769 0.000 1.295 199 L HN 0.516 nan 8.230 nan 0.000 0.438 200 G N 1.182 110.020 108.800 0.063 0.000 2.659 200 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 200 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 200 G C -1.446 173.515 174.900 0.101 0.000 1.369 200 G CA -0.405 44.741 45.100 0.075 0.000 0.937 200 G HN 0.409 nan 8.290 nan 0.000 0.485 201 I N 2.416 123.040 120.570 0.089 0.000 2.388 201 I HA 0.236 4.406 4.170 -0.000 0.000 0.281 201 I C 0.708 176.876 176.117 0.085 0.000 1.046 201 I CA -0.366 60.998 61.300 0.108 0.000 1.187 201 I CB 1.366 39.433 38.000 0.112 0.000 1.351 201 I HN 0.329 nan 8.210 nan 0.000 0.472 202 L N 4.501 125.778 121.223 0.090 0.000 2.354 202 L HA 0.246 4.586 4.340 -0.000 0.000 0.212 202 L C 1.043 177.951 176.870 0.064 0.000 1.091 202 L CA 0.292 55.162 54.840 0.050 0.000 0.828 202 L CB -0.172 41.906 42.059 0.032 0.000 0.973 202 L HN 0.503 nan 8.230 nan 0.000 0.461 203 R N 1.160 121.722 120.500 0.104 0.000 2.404 203 R HA 0.183 4.523 4.340 -0.000 0.000 0.291 203 R C 0.094 176.440 176.300 0.075 0.000 1.025 203 R CA -0.423 55.734 56.100 0.096 0.000 0.991 203 R CB 1.156 31.553 30.300 0.162 0.000 1.053 203 R HN 0.019 nan 8.270 nan 0.000 0.479 204 E N 0.974 121.173 120.200 -0.001 0.000 2.415 204 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 204 E C 0.542 177.073 176.600 -0.115 0.000 0.995 204 E CA 0.971 57.345 56.400 -0.044 0.000 0.915 204 E CB 0.480 30.137 29.700 -0.071 0.000 0.951 204 E HN 0.842 nan 8.360 nan 0.000 0.449 205 G N 2.950 111.719 108.800 -0.052 0.000 2.176 205 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.253 205 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.253 205 G C 0.483 175.501 174.900 0.197 0.000 0.979 205 G CA -0.074 44.991 45.100 -0.058 0.000 0.641 205 G HN 0.829 nan 8.290 nan 0.000 0.530 206 G N -0.498 108.478 108.800 0.293 0.000 2.483 206 G HA2 0.510 4.470 3.960 -0.000 0.000 0.248 206 G HA3 0.510 4.470 3.960 -0.000 0.000 0.248 206 G C 0.646 175.668 174.900 0.203 0.000 1.248 206 G CA 0.395 45.723 45.100 0.380 0.000 0.838 206 G HN 0.378 nan 8.290 nan 0.000 0.566 207 K N -0.246 120.239 120.400 0.141 0.000 2.435 207 K HA 0.186 4.506 4.320 -0.000 0.000 0.199 207 K C 0.530 177.174 176.600 0.075 0.000 1.153 207 K CA 0.107 56.449 56.287 0.091 0.000 0.974 207 K CB 1.063 33.605 32.500 0.069 0.000 0.997 207 K HN 0.452 nan 8.250 nan 0.000 0.547 208 V N 0.064 120.018 119.914 0.066 0.000 2.960 208 V HA 0.313 4.433 4.120 -0.000 0.000 0.315 208 V C -0.747 175.420 176.094 0.121 0.000 1.087 208 V CA -1.459 60.895 62.300 0.089 0.000 0.982 208 V CB 1.668 33.529 31.823 0.064 0.000 1.039 208 V HN 0.198 nan 8.190 nan 0.000 0.437 209 D N 1.636 122.129 120.400 0.155 0.000 2.525 209 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 209 D C -0.304 176.098 176.300 0.170 0.000 1.137 209 D CA 0.509 54.596 54.000 0.144 0.000 0.868 209 D CB 1.375 42.236 40.800 0.102 0.000 1.180 209 D HN 0.920 nan 8.370 nan 0.000 0.465 210 D N 0.568 121.081 120.400 0.187 0.000 2.563 210 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 210 D C -0.628 175.779 176.300 0.179 0.000 1.282 210 D CA -0.568 53.578 54.000 0.243 0.000 0.816 210 D CB -0.421 40.575 40.800 0.327 0.000 1.066 210 D HN 0.476 nan 8.370 nan 0.000 0.501 211 Y N 1.018 121.314 120.300 -0.007 0.000 2.482 211 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 211 Y C -2.193 173.672 175.900 -0.059 0.000 1.091 211 Y CA -1.621 56.418 58.100 -0.102 0.000 1.027 211 Y CB 1.304 39.726 38.460 -0.064 0.000 1.306 211 Y HN -0.081 nan 8.280 nan 0.000 0.446 212 F N 5.642 125.112 119.950 -0.800 0.000 2.631 212 F HA 0.778 5.304 4.527 -0.000 0.000 0.308 212 F C -2.197 173.102 175.800 -0.834 0.000 1.097 212 F CA -1.588 56.010 58.000 -0.670 0.000 0.952 212 F CB 1.420 40.155 39.000 -0.442 0.000 1.307 212 F HN 0.495 nan 8.300 nan 0.000 0.450 213 I N 3.395 123.819 120.570 -0.243 0.000 2.533 213 I HA 0.698 4.868 4.170 -0.000 0.000 0.290 213 I C -1.748 174.317 176.117 -0.087 0.000 1.056 213 I CA -0.860 60.346 61.300 -0.157 0.000 1.057 213 I CB 1.665 39.622 38.000 -0.072 0.000 1.240 213 I HN 0.708 nan 8.210 nan 0.000 0.423 214 I N 6.617 127.112 120.570 -0.125 0.000 2.533 214 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 214 I C -1.035 174.951 176.117 -0.219 0.000 1.056 214 I CA -0.665 60.548 61.300 -0.145 0.000 1.057 214 I CB 1.759 39.681 38.000 -0.130 0.000 1.240 214 I HN 0.463 nan 8.210 nan 0.000 0.423 215 H N 6.843 126.021 119.070 0.179 0.000 2.481 215 H HA 0.461 5.017 4.556 -0.000 0.000 0.333 215 H C -0.778 174.600 175.328 0.085 0.000 1.066 215 H CA -0.587 55.545 56.048 0.140 0.000 1.209 215 H CB 2.091 31.951 29.762 0.163 0.000 1.445 215 H HN 0.326 nan 8.280 nan 0.000 0.488 216 L N 5.343 126.656 121.223 0.151 0.000 2.259 216 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 216 L C 0.029 176.923 176.870 0.041 0.000 1.051 216 L CA -0.411 54.479 54.840 0.083 0.000 0.824 216 L CB 0.459 42.558 42.059 0.066 0.000 1.206 216 L HN 0.292 nan 8.230 nan 0.000 0.429 217 L N 4.334 125.574 121.223 0.027 0.000 2.265 217 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 217 L C 0.008 176.855 176.870 -0.039 0.000 1.058 217 L CA -0.705 54.080 54.840 -0.092 0.000 0.809 217 L CB 0.157 42.187 42.059 -0.049 0.000 1.179 217 L HN 0.580 nan 8.230 nan 0.000 0.429 218 H N 1.281 120.356 119.070 0.008 0.000 2.794 218 H HA -0.085 4.471 4.556 -0.000 0.000 0.334 218 H C -2.378 172.956 175.328 0.010 0.000 1.154 218 H CA -0.372 55.676 56.048 -0.000 0.000 1.129 218 H CB -1.237 28.526 29.762 0.002 0.000 1.600 218 H HN 0.429 nan 8.280 nan 0.000 0.410 219 P HA 0.060 nan 4.420 nan 0.000 0.271 219 P C 0.918 178.274 177.300 0.094 0.000 1.216 219 P CA -0.083 63.069 63.100 0.086 0.000 0.776 219 P CB 1.004 32.758 31.700 0.091 0.000 0.881 220 S N 2.457 118.206 115.700 0.081 0.000 2.374 220 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 220 S C 1.790 176.427 174.600 0.061 0.000 1.037 220 S CA 1.507 59.744 58.200 0.061 0.000 1.024 220 S CB -0.770 62.456 63.200 0.045 0.000 0.861 220 S HN 0.484 nan 8.310 nan 0.000 0.456 221 L N 0.117 121.387 121.223 0.079 0.000 2.418 221 L HA 0.235 4.575 4.340 -0.000 0.000 0.218 221 L C 0.964 177.889 176.870 0.092 0.000 1.125 221 L CA 0.487 55.372 54.840 0.076 0.000 0.835 221 L CB -0.170 41.932 42.059 0.071 0.000 0.953 221 L HN 0.271 nan 8.230 nan 0.000 0.454 222 A N -0.463 122.420 122.820 0.104 0.000 3.422 222 A HA 0.386 4.706 4.320 -0.000 0.000 0.271 222 A C -2.064 175.539 177.584 0.031 0.000 1.104 222 A CA -0.540 51.539 52.037 0.070 0.000 0.899 222 A CB 0.081 19.143 19.000 0.103 0.000 1.309 222 A HN -0.118 nan 8.150 nan 0.000 0.580 223 P HA -0.066 nan 4.420 nan 0.000 0.233 223 P C 0.337 177.735 177.300 0.163 0.000 1.167 223 P CA 0.905 64.081 63.100 0.126 0.000 0.770 223 P CB 0.269 32.039 31.700 0.117 0.000 0.837 224 N N -0.518 118.224 118.700 0.070 0.000 2.336 224 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 224 N C 0.182 175.674 175.510 -0.031 0.000 1.113 224 N CA 0.106 53.182 53.050 0.044 0.000 0.858 224 N CB 0.268 38.775 38.487 0.033 0.000 0.970 224 N HN 0.051 nan 8.380 nan 0.000 0.471 225 V N 2.356 122.218 119.914 -0.087 0.000 2.498 225 V HA 0.113 4.233 4.120 -0.000 0.000 0.279 225 V C 0.403 176.396 176.094 -0.169 0.000 1.048 225 V CA -0.584 61.619 62.300 -0.162 0.000 0.967 225 V CB 1.152 32.773 31.823 -0.336 0.000 0.988 225 V HN -0.052 nan 8.190 nan 0.000 0.473 226 K N 5.462 125.796 120.400 -0.111 0.000 2.258 226 K HA 0.476 4.796 4.320 -0.000 0.000 0.284 226 K C -0.674 175.918 176.600 -0.014 0.000 1.051 226 K CA -0.325 55.920 56.287 -0.071 0.000 0.923 226 K CB 1.233 33.706 32.500 -0.044 0.000 1.046 226 K HN 0.377 nan 8.250 nan 0.000 0.474 227 I N 2.744 123.337 120.570 0.038 0.000 2.406 227 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 227 I C -0.063 176.194 176.117 0.234 0.000 0.999 227 I CA -0.499 60.884 61.300 0.138 0.000 1.124 227 I CB 1.530 39.582 38.000 0.087 0.000 1.289 227 I HN 0.363 nan 8.210 nan 0.000 0.441 228 T N 7.295 121.960 114.554 0.186 0.000 2.841 228 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 228 T C -0.181 174.520 174.700 0.003 0.000 0.991 228 T CA -0.504 61.635 62.100 0.065 0.000 0.966 228 T CB 1.756 70.668 68.868 0.074 0.000 0.962 228 T HN 0.269 nan 8.240 nan 0.000 0.438 229 L N 3.121 124.326 121.223 -0.030 0.000 2.341 229 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 229 L C -0.046 176.816 176.870 -0.013 0.000 1.005 229 L CA -0.898 53.952 54.840 0.017 0.000 0.818 229 L CB 1.715 43.843 42.059 0.115 0.000 1.259 229 L HN 0.384 nan 8.230 nan 0.000 0.418 230 K N 1.991 122.276 120.400 -0.191 0.000 2.502 230 K HA 0.904 5.224 4.320 -0.000 0.000 0.257 230 K C -1.416 174.649 176.600 -0.892 0.000 0.938 230 K CA -0.712 55.222 56.287 -0.589 0.000 0.819 230 K CB 3.025 35.268 32.500 -0.429 0.000 1.333 230 K HN 0.713 nan 8.250 nan 0.000 0.434 231 A N 0.713 122.639 122.820 -1.491 0.000 2.594 231 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 231 A C -1.509 175.593 177.584 -0.803 0.000 1.071 231 A CA -0.626 50.838 52.037 -0.954 0.000 0.685 231 A CB 2.100 20.635 19.000 -0.775 0.000 1.285 231 A HN 0.455 nan 8.150 nan 0.000 0.405 232 S N -0.579 114.860 115.700 -0.436 0.000 2.535 232 S HA 0.553 5.022 4.470 -0.000 0.000 0.272 232 S C -1.138 173.361 174.600 -0.170 0.000 1.149 232 S CA -0.281 57.802 58.200 -0.195 0.000 0.888 232 S CB 0.733 63.971 63.200 0.063 0.000 1.110 232 S HN 0.707 nan 8.310 nan 0.000 0.463 233 Y N 2.896 123.217 120.300 0.036 0.000 2.490 233 Y HA 0.449 4.999 4.550 -0.000 0.000 0.281 233 Y C 0.556 176.476 175.900 0.033 0.000 1.174 233 Y CA 0.276 58.388 58.100 0.019 0.000 1.295 233 Y CB 0.310 38.763 38.460 -0.011 0.000 1.062 233 Y HN 0.451 nan 8.280 nan 0.000 0.522 234 L N 0.880 122.235 121.223 0.221 0.000 2.679 234 L HA 0.369 4.709 4.340 -0.000 0.000 0.238 234 L C -0.607 176.419 176.870 0.261 0.000 1.330 234 L CA 0.180 55.172 54.840 0.254 0.000 0.935 234 L CB 0.134 42.303 42.059 0.184 0.000 1.243 234 L HN 0.060 nan 8.230 nan 0.000 0.484 235 M N 0.548 120.318 119.600 0.284 0.000 2.126 235 M HA 0.271 4.751 4.480 -0.000 0.000 0.217 235 M C 1.010 177.408 176.300 0.163 0.000 0.873 235 M CA -0.247 55.161 55.300 0.180 0.000 0.707 235 M CB 1.559 34.227 32.600 0.113 0.000 1.515 235 M HN 0.297 nan 8.290 nan 0.000 0.369 236 R N 1.014 121.547 120.500 0.056 0.000 2.096 236 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 236 R C 0.344 176.574 176.300 -0.117 0.000 1.127 236 R CA 1.425 57.379 56.100 -0.244 0.000 0.968 236 R CB 0.412 30.310 30.300 -0.671 0.000 0.861 236 R HN 0.375 nan 8.270 nan 0.000 0.440 237 E N 0.185 120.352 120.200 -0.056 0.000 2.109 237 E HA 0.321 4.670 4.350 -0.000 0.000 0.278 237 E C -1.402 175.216 176.600 0.030 0.000 0.954 237 E CA -0.344 56.039 56.400 -0.029 0.000 0.779 237 E CB 1.505 31.183 29.700 -0.037 0.000 1.093 237 E HN 0.328 nan 8.360 nan 0.000 0.401 238 A N 4.444 127.296 122.820 0.053 0.000 2.462 238 A HA 0.193 4.513 4.320 -0.000 0.000 0.243 238 A C 0.117 177.825 177.584 0.207 0.000 1.076 238 A CA -0.136 51.976 52.037 0.124 0.000 0.773 238 A CB 0.207 19.304 19.000 0.162 0.000 1.010 238 A HN 0.758 nan 8.150 nan 0.000 0.493 239 E N 1.727 122.009 120.200 0.137 0.000 2.345 239 E HA 0.324 4.674 4.350 -0.000 0.000 0.259 239 E C -2.345 174.232 176.600 -0.039 0.000 1.117 239 E CA -1.637 54.823 56.400 0.099 0.000 0.913 239 E CB 0.256 29.954 29.700 -0.003 0.000 1.057 239 E HN 0.450 nan 8.360 nan 0.000 0.432 240 P HA 0.009 nan 4.420 nan 0.000 0.268 240 P C -0.001 177.024 177.300 -0.458 0.000 1.205 240 P CA -0.031 62.610 63.100 -0.765 0.000 0.771 240 P CB 0.705 31.937 31.700 -0.781 0.000 0.858 241 R N 2.888 123.143 120.500 -0.408 0.000 2.081 241 R HA 0.027 4.367 4.340 -0.000 0.000 0.235 241 R C -0.170 175.659 176.300 -0.784 0.000 1.131 241 R CA 1.663 57.461 56.100 -0.504 0.000 0.960 241 R CB -0.461 29.650 30.300 -0.314 0.000 0.856 241 R HN 0.452 nan 8.270 nan 0.000 0.436 242 F N -1.145 118.630 119.950 -0.292 0.000 2.569 242 F HA 0.659 5.186 4.527 -0.000 0.000 0.312 242 F C -0.719 174.875 175.800 -0.344 0.000 1.109 242 F CA -0.848 56.980 58.000 -0.287 0.000 0.919 242 F CB 2.411 41.361 39.000 -0.083 0.000 1.211 242 F HN -0.008 nan 8.300 nan 0.000 0.446 243 A N 3.977 126.693 122.820 -0.174 0.000 2.353 243 A HA 0.859 5.178 4.320 -0.000 0.000 0.299 243 A C -1.862 175.560 177.584 -0.271 0.000 1.089 243 A CA -0.473 51.413 52.037 -0.252 0.000 0.736 243 A CB 0.944 19.791 19.000 -0.255 0.000 1.195 243 A HN 0.618 nan 8.150 nan 0.000 0.447 244 L N 3.426 124.488 121.223 -0.269 0.000 2.365 244 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 244 L C -0.577 176.077 176.870 -0.361 0.000 1.000 244 L CA -0.150 54.592 54.840 -0.163 0.000 0.819 244 L CB 1.914 44.025 42.059 0.087 0.000 1.284 244 L HN 0.697 nan 8.230 nan 0.000 0.418 245 H N 1.601 120.709 119.070 0.063 0.000 2.589 245 H HA 0.776 5.332 4.556 -0.000 0.000 0.351 245 H C -0.189 175.154 175.328 0.024 0.000 1.074 245 H CA -0.622 55.443 56.048 0.028 0.000 1.203 245 H CB 2.145 31.909 29.762 0.003 0.000 1.558 245 H HN 0.740 nan 8.280 nan 0.000 0.522 246 G N -0.016 108.860 108.800 0.127 0.000 3.042 246 G HA2 0.258 4.218 3.960 -0.000 0.000 0.278 246 G HA3 0.258 4.218 3.960 -0.000 0.000 0.278 246 G C 0.907 175.832 174.900 0.042 0.000 1.371 246 G CA -0.154 44.987 45.100 0.069 0.000 1.009 246 G HN 0.498 nan 8.290 nan 0.000 0.523 247 T N -1.609 112.957 114.554 0.021 0.000 2.915 247 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 247 T C 1.810 176.508 174.700 -0.002 0.000 1.071 247 T CA 1.093 63.196 62.100 0.005 0.000 1.132 247 T CB -0.047 68.822 68.868 0.002 0.000 0.878 247 T HN 0.098 nan 8.240 nan 0.000 0.479 248 L N 0.468 121.691 121.223 0.000 0.000 2.556 248 L HA 0.603 4.943 4.340 -0.000 0.000 0.226 248 L C 1.238 178.100 176.870 -0.013 0.000 1.089 248 L CA 0.500 55.336 54.840 -0.006 0.000 0.864 248 L CB 0.147 42.203 42.059 -0.004 0.000 1.067 248 L HN 0.683 nan 8.230 nan 0.000 0.477 249 G N -2.353 106.444 108.800 -0.004 0.000 2.340 249 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 249 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 249 G C -1.543 173.383 174.900 0.042 0.000 1.291 249 G CA -0.319 44.775 45.100 -0.010 0.000 0.841 249 G HN -0.161 nan 8.290 nan 0.000 0.500 250 S N -1.375 114.359 115.700 0.056 0.000 2.595 250 S HA 0.730 5.200 4.470 -0.000 0.000 0.281 250 S C -1.903 172.759 174.600 0.104 0.000 1.117 250 S CA -0.501 57.743 58.200 0.073 0.000 0.873 250 S CB 2.050 65.336 63.200 0.144 0.000 1.108 250 S HN 0.986 nan 8.310 nan 0.000 0.477 251 Y N 1.239 121.483 120.300 -0.093 0.000 2.373 251 Y HA 0.683 5.233 4.550 -0.000 0.000 0.336 251 Y C -1.662 174.196 175.900 -0.070 0.000 0.979 251 Y CA -0.671 57.394 58.100 -0.059 0.000 1.080 251 Y CB 1.045 39.460 38.460 -0.075 0.000 1.190 251 Y HN 0.438 nan 8.280 nan 0.000 0.446 252 V N 6.994 126.544 119.914 -0.606 0.000 2.525 252 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 252 V C -0.855 174.888 176.094 -0.587 0.000 1.034 252 V CA -1.035 60.972 62.300 -0.489 0.000 0.863 252 V CB 1.695 33.390 31.823 -0.214 0.000 0.999 252 V HN 0.661 nan 8.190 nan 0.000 0.423 253 K N 3.724 123.816 120.400 -0.514 0.000 2.443 253 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 253 K C -1.918 174.525 176.600 -0.262 0.000 0.933 253 K CA -0.574 55.555 56.287 -0.264 0.000 0.792 253 K CB 2.079 34.542 32.500 -0.060 0.000 1.185 253 K HN 0.607 nan 8.250 nan 0.000 0.425 254 Y N 0.141 120.446 120.300 0.009 0.000 2.361 254 Y HA 0.386 4.936 4.550 -0.000 0.000 0.332 254 Y C 1.211 177.143 175.900 0.054 0.000 1.101 254 Y CA -0.219 57.889 58.100 0.013 0.000 1.137 254 Y CB 1.698 40.162 38.460 0.006 0.000 1.207 254 Y HN 0.716 nan 8.280 nan 0.000 0.463 255 G N 1.112 110.017 108.800 0.175 0.000 2.621 255 G HA2 0.411 4.371 3.960 -0.000 0.000 0.271 255 G HA3 0.411 4.371 3.960 -0.000 0.000 0.271 255 G C -0.178 174.815 174.900 0.155 0.000 1.236 255 G CA -0.699 44.495 45.100 0.156 0.000 0.958 255 G HN 0.535 nan 8.290 nan 0.000 0.512 273 N N 1.221 119.957 118.700 0.059 0.000 3.243 273 N HA 0.085 4.825 4.740 -0.000 0.000 0.310 273 N C 0.466 176.141 175.510 0.274 0.000 1.313 273 N CA -0.333 52.825 53.050 0.180 0.000 1.204 273 N CB -0.299 38.321 38.487 0.222 0.000 1.483 273 N HN 0.462 nan 8.380 nan 0.000 0.553 274 W N -0.157 121.081 121.300 -0.104 0.000 3.220 274 W HA 0.556 5.216 4.660 -0.000 0.000 0.328 274 W C 0.279 176.774 176.519 -0.040 0.000 1.205 274 W CA -0.706 56.474 57.345 -0.274 0.000 1.773 274 W CB -0.843 28.106 29.460 -0.852 0.000 1.086 274 W HN -0.006 nan 8.180 nan 0.000 0.622 275 G N 0.947 109.945 108.800 0.330 0.000 3.234 275 G HA2 0.362 4.322 3.960 -0.000 0.000 0.159 275 G HA3 0.362 4.322 3.960 -0.000 0.000 0.159 275 G C -0.373 174.621 174.900 0.156 0.000 1.175 275 G CA -0.662 44.527 45.100 0.148 0.000 0.900 275 G HN -0.117 nan 8.290 nan 0.000 0.621 276 E N 0.471 120.749 120.200 0.131 0.000 2.351 276 E HA 0.310 4.660 4.350 -0.000 0.000 0.255 276 E C -0.495 176.220 176.600 0.191 0.000 1.188 276 E CA 0.053 56.534 56.400 0.134 0.000 0.940 276 E CB 1.094 30.862 29.700 0.113 0.000 1.094 276 E HN 0.407 nan 8.360 nan 0.000 0.474 277 E N 0.287 120.633 120.200 0.243 0.000 2.195 277 E HA 0.295 4.645 4.350 -0.000 0.000 0.271 277 E C -0.771 176.066 176.600 0.395 0.000 0.923 277 E CA -0.480 56.103 56.400 0.305 0.000 0.790 277 E CB 1.816 31.721 29.700 0.340 0.000 1.155 277 E HN 0.238 nan 8.360 nan 0.000 0.402 278 S N 1.503 117.325 115.700 0.204 0.000 2.573 278 S HA -0.073 4.396 4.470 -0.000 0.000 0.277 278 S C 1.293 175.714 174.600 -0.299 0.000 1.346 278 S CA -0.121 58.101 58.200 0.037 0.000 1.034 278 S CB 0.909 64.105 63.200 -0.006 0.000 0.879 278 S HN 0.702 nan 8.310 nan 0.000 0.528 279 E N 1.422 121.190 120.200 -0.719 0.000 2.130 279 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 279 E C 1.943 178.011 176.600 -0.886 0.000 0.998 279 E CA 1.440 56.859 56.400 -1.635 0.000 0.806 279 E CB -0.088 28.871 29.700 -1.236 0.000 0.738 279 E HN 0.720 nan 8.360 nan 0.000 0.459 280 Q N -0.336 119.213 119.800 -0.419 0.000 2.234 280 Q HA -0.184 4.155 4.340 -0.000 0.000 0.206 280 Q C 1.274 177.228 176.000 -0.077 0.000 0.980 280 Q CA 1.456 57.142 55.803 -0.195 0.000 0.869 280 Q CB 0.187 28.854 28.738 -0.117 0.000 0.912 280 Q HN 0.295 nan 8.270 nan 0.000 0.436 281 E N -0.804 119.373 120.200 -0.038 0.000 2.447 281 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 281 E C -0.276 176.500 176.600 0.294 0.000 1.028 281 E CA 0.019 56.502 56.400 0.138 0.000 0.876 281 E CB -0.008 29.801 29.700 0.181 0.000 0.885 281 E HN 0.274 nan 8.360 nan 0.000 0.500 282 W N 2.230 123.595 121.300 0.108 0.000 2.181 282 W HA 0.342 5.002 4.660 -0.000 0.000 0.335 282 W C 1.252 177.859 176.519 0.147 0.000 1.310 282 W CA -0.991 56.432 57.345 0.131 0.000 1.226 282 W CB -0.169 29.359 29.460 0.113 0.000 1.155 282 W HN -0.140 nan 8.180 nan 0.000 0.565 283 G N 1.993 111.040 108.800 0.412 0.000 2.599 283 G HA2 0.397 4.357 3.960 -0.000 0.000 0.264 283 G HA3 0.397 4.357 3.960 -0.000 0.000 0.264 283 G C -1.396 173.632 174.900 0.214 0.000 1.200 283 G CA -0.843 44.344 45.100 0.145 0.000 0.896 283 G HN 0.427 nan 8.290 nan 0.000 0.536 284 L N 0.437 121.672 121.223 0.021 0.000 2.282 284 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 284 L C -0.720 176.237 176.870 0.145 0.000 1.033 284 L CA -0.903 54.013 54.840 0.125 0.000 0.807 284 L CB 1.519 43.639 42.059 0.103 0.000 1.209 284 L HN 0.346 nan 8.230 nan 0.000 0.423 285 L N 5.857 127.209 121.223 0.214 0.000 2.280 285 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 285 L C -1.170 175.794 176.870 0.156 0.000 1.023 285 L CA 0.054 54.995 54.840 0.167 0.000 0.819 285 L CB 0.761 42.786 42.059 -0.057 0.000 1.212 285 L HN 0.785 nan 8.230 nan 0.000 0.420 286 H N 3.856 122.954 119.070 0.047 0.000 2.887 286 H HA 0.547 5.103 4.556 -0.000 0.000 0.300 286 H C -1.058 174.287 175.328 0.028 0.000 1.038 286 H CA -0.204 55.868 56.048 0.040 0.000 1.352 286 H CB 0.975 30.769 29.762 0.054 0.000 1.473 286 H HN 0.745 nan 8.280 nan 0.000 0.503 287 T N 2.441 117.133 114.554 0.232 0.000 2.671 287 T HA 0.146 4.496 4.350 -0.000 0.000 0.300 287 T C -1.552 173.198 174.700 0.083 0.000 1.238 287 T CA -0.790 61.364 62.100 0.090 0.000 1.020 287 T CB 1.919 70.799 68.868 0.019 0.000 1.503 287 T HN 0.664 nan 8.240 nan 0.000 0.497 288 E N 1.390 121.612 120.200 0.036 0.000 2.145 288 E HA 0.602 4.951 4.350 -0.000 0.000 0.270 288 E C -1.171 175.436 176.600 0.011 0.000 0.906 288 E CA -0.509 55.908 56.400 0.028 0.000 0.761 288 E CB 0.717 30.428 29.700 0.019 0.000 1.116 288 E HN 0.460 nan 8.360 nan 0.000 0.408 289 I N 4.375 124.952 120.570 0.011 0.000 2.447 289 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 289 I C -0.344 175.776 176.117 0.006 0.000 1.023 289 I CA -0.873 60.428 61.300 0.002 0.000 1.083 289 I CB 1.629 39.627 38.000 -0.003 0.000 1.245 289 I HN 0.618 nan 8.210 nan 0.000 0.434 290 N N 4.939 123.641 118.700 0.003 0.000 2.727 290 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 290 N C 0.932 176.446 175.510 0.007 0.000 1.048 290 N CA 1.321 54.373 53.050 0.004 0.000 0.714 290 N CB -0.946 37.544 38.487 0.005 0.000 0.959 290 N HN 1.185 nan 8.380 nan 0.000 0.544 291 G N -1.284 107.521 108.800 0.008 0.000 2.155 291 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 291 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 291 G C -0.071 174.839 174.900 0.015 0.000 0.983 291 G CA 0.992 46.098 45.100 0.010 0.000 0.676 291 G HN 0.554 nan 8.290 nan 0.000 0.528 292 K N 0.343 120.754 120.400 0.018 0.000 2.345 292 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 292 K C -0.137 176.483 176.600 0.034 0.000 0.934 292 K CA -0.772 55.529 56.287 0.024 0.000 0.801 292 K CB 2.180 34.692 32.500 0.020 0.000 1.137 292 K HN 0.299 nan 8.250 nan 0.000 0.424 293 E N 3.606 123.833 120.200 0.046 0.000 2.366 293 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 293 E C -0.756 175.879 176.600 0.059 0.000 1.015 293 E CA -0.399 56.046 56.400 0.075 0.000 0.906 293 E CB 0.360 30.119 29.700 0.098 0.000 0.979 293 E HN 0.434 nan 8.360 nan 0.000 0.443 294 I N 1.962 122.576 120.570 0.073 0.000 2.569 294 I HA 0.492 4.661 4.170 -0.000 0.000 0.296 294 I C -1.262 174.862 176.117 0.013 0.000 1.028 294 I CA -0.866 60.455 61.300 0.035 0.000 1.082 294 I CB 1.977 39.995 38.000 0.030 0.000 1.264 294 I HN 0.459 nan 8.210 nan 0.000 0.429 295 C N 5.234 124.491 119.300 -0.072 0.000 2.789 295 C HA 0.811 5.271 4.460 -0.000 0.000 0.324 295 C C -0.547 174.414 174.990 -0.048 0.000 1.042 295 C CA -0.087 58.826 59.018 -0.176 0.000 1.396 295 C CB -0.113 27.308 27.740 -0.531 0.000 1.870 295 C HN 0.969 nan 8.230 nan 0.000 0.470 296 R N 3.025 123.549 120.500 0.040 0.000 2.668 296 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 296 R C -1.037 175.377 176.300 0.189 0.000 1.019 296 R CA -0.587 55.576 56.100 0.104 0.000 0.894 296 R CB 1.232 31.598 30.300 0.111 0.000 1.228 296 R HN 0.549 nan 8.270 nan 0.000 0.460 297 K N 2.032 122.580 120.400 0.247 0.000 2.448 297 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 297 K C -0.891 175.952 176.600 0.405 0.000 1.009 297 K CA 0.341 56.858 56.287 0.383 0.000 0.995 297 K CB 0.436 33.227 32.500 0.485 0.000 0.917 297 K HN 0.504 nan 8.250 nan 0.000 0.481 298 Y N 4.683 125.103 120.300 0.200 0.000 2.338 298 Y HA 0.258 4.808 4.550 -0.000 0.000 0.328 298 Y C -2.004 173.702 175.900 -0.324 0.000 0.965 298 Y CA -2.705 55.377 58.100 -0.029 0.000 1.208 298 Y CB 1.588 40.115 38.460 0.112 0.000 1.132 298 Y HN 0.413 nan 8.280 nan 0.000 0.469 299 P HA 0.043 nan 4.420 nan 0.000 0.222 299 P C 0.726 177.463 177.300 -0.939 0.000 1.147 299 P CA 1.919 64.005 63.100 -1.689 0.000 0.790 299 P CB 0.206 31.005 31.700 -1.501 0.000 0.780 300 G N 0.567 108.652 108.800 -1.191 0.000 2.552 300 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.265 300 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.265 300 G C -0.237 174.367 174.900 -0.493 0.000 1.234 300 G CA 0.080 44.658 45.100 -0.871 0.000 0.944 300 G HN 0.477 nan 8.290 nan 0.000 0.568 301 I N -2.099 118.319 120.570 -0.252 0.000 2.846 301 I HA 0.866 5.036 4.170 -0.000 0.000 0.307 301 I C 0.501 176.590 176.117 -0.046 0.000 1.053 301 I CA -0.801 60.415 61.300 -0.139 0.000 1.050 301 I CB 1.889 39.833 38.000 -0.094 0.000 1.239 301 I HN 1.515 nan 8.210 nan 0.000 0.439 302 A N 2.562 125.380 122.820 -0.004 0.000 2.346 302 A HA 0.625 4.945 4.320 -0.000 0.000 0.252 302 A C 0.689 178.346 177.584 0.121 0.000 1.089 302 A CA 0.179 52.252 52.037 0.060 0.000 0.797 302 A CB -0.156 18.874 19.000 0.051 0.000 1.047 302 A HN 1.120 nan 8.150 nan 0.000 0.494 303 G N -0.432 108.482 108.800 0.189 0.000 2.614 303 G HA2 0.351 4.311 3.960 -0.000 0.000 0.239 303 G HA3 0.351 4.311 3.960 -0.000 0.000 0.239 303 G C -0.011 175.060 174.900 0.285 0.000 1.240 303 G CA 0.086 45.367 45.100 0.301 0.000 0.842 303 G HN 0.843 nan 8.290 nan 0.000 0.584 304 N N -0.323 118.625 118.700 0.412 0.000 2.716 304 N HA 0.118 4.858 4.740 -0.000 0.000 0.245 304 N C 0.145 175.802 175.510 0.246 0.000 1.495 304 N CA -0.612 52.605 53.050 0.279 0.000 0.759 304 N CB 0.084 38.714 38.487 0.238 0.000 1.261 304 N HN 0.550 nan 8.380 nan 0.000 0.515 305 Y N -0.049 120.166 120.300 -0.141 0.000 2.352 305 Y HA -0.012 4.538 4.550 -0.000 0.000 0.292 305 Y C 2.203 177.488 175.900 -1.025 0.000 1.136 305 Y CA 0.844 58.669 58.100 -0.459 0.000 1.227 305 Y CB 0.449 38.722 38.460 -0.310 0.000 0.991 305 Y HN 0.541 nan 8.280 nan 0.000 0.545 306 G N -0.486 107.780 108.800 -0.890 0.000 2.509 306 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.218 306 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.218 306 G C 1.840 176.565 174.900 -0.292 0.000 1.124 306 G CA 0.707 45.550 45.100 -0.429 0.000 0.776 306 G HN 0.493 nan 8.290 nan 0.000 0.547 307 G N 0.650 109.178 108.800 -0.454 0.000 2.450 307 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 307 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 307 G C 1.500 175.763 174.900 -1.062 0.000 1.130 307 G CA 0.845 45.590 45.100 -0.591 0.000 0.760 307 G HN 0.371 nan 8.290 nan 0.000 0.557 308 F N 0.613 119.529 119.950 -1.723 0.000 2.095 308 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 308 F C 2.365 177.785 175.800 -0.633 0.000 1.104 308 F CA 1.182 58.447 58.000 -1.225 0.000 1.232 308 F CB -0.218 38.160 39.000 -1.036 0.000 0.987 308 F HN 0.190 nan 8.300 nan 0.000 0.475 309 Y N -0.187 119.880 120.300 -0.389 0.000 2.337 309 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 309 Y C 2.590 178.487 175.900 -0.005 0.000 1.123 309 Y CA 1.387 59.266 58.100 -0.369 0.000 1.201 309 Y CB -1.017 37.105 38.460 -0.564 0.000 1.011 309 Y HN 0.141 nan 8.280 nan 0.000 0.545 310 Q N 0.928 120.805 119.800 0.128 0.000 2.084 310 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 310 Q C 2.012 178.133 176.000 0.201 0.000 0.978 310 Q CA 1.915 57.867 55.803 0.249 0.000 0.844 310 Q CB -0.534 28.298 28.738 0.158 0.000 0.898 310 Q HN 0.502 nan 8.270 nan 0.000 0.426 311 N N -0.501 118.213 118.700 0.024 0.000 2.142 311 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 311 N C 1.808 177.319 175.510 0.003 0.000 1.023 311 N CA 1.401 54.459 53.050 0.013 0.000 0.852 311 N CB -0.098 38.395 38.487 0.011 0.000 0.998 311 N HN 0.358 nan 8.380 nan 0.000 0.424 312 I N 0.474 121.009 120.570 -0.058 0.000 2.163 312 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 312 I C 2.414 178.646 176.117 0.192 0.000 1.085 312 I CA 1.342 62.672 61.300 0.051 0.000 1.347 312 I CB -0.582 37.434 38.000 0.027 0.000 1.044 312 I HN 0.241 nan 8.210 nan 0.000 0.408 313 Y N 2.014 122.440 120.300 0.209 0.000 2.097 313 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 313 Y C 2.404 178.266 175.900 -0.063 0.000 1.152 313 Y CA 1.891 59.985 58.100 -0.009 0.000 1.136 313 Y CB -0.463 38.004 38.460 0.012 0.000 0.975 313 Y HN 0.185 nan 8.280 nan 0.000 0.498 314 E N -1.424 118.621 120.200 -0.258 0.000 2.204 314 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 314 E C 1.892 178.368 176.600 -0.207 0.000 0.990 314 E CA 1.170 57.366 56.400 -0.339 0.000 0.821 314 E CB -0.294 29.357 29.700 -0.080 0.000 0.750 314 E HN 0.658 nan 8.360 nan 0.000 0.477 315 H N 0.732 119.691 119.070 -0.186 0.000 2.307 315 H HA 0.014 4.570 4.556 -0.000 0.000 0.303 315 H C 1.915 177.155 175.328 -0.147 0.000 1.073 315 H CA 1.341 57.308 56.048 -0.135 0.000 1.338 315 H CB -0.108 29.590 29.762 -0.106 0.000 1.389 315 H HN 0.017 nan 8.280 nan 0.000 0.503 316 L N -1.029 120.030 121.223 -0.272 0.000 2.109 316 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 316 L C 2.239 178.926 176.870 -0.306 0.000 1.086 316 L CA 1.015 55.674 54.840 -0.300 0.000 0.760 316 L CB -0.109 41.867 42.059 -0.138 0.000 0.910 316 L HN 0.442 nan 8.230 nan 0.000 0.437 317 C N -1.146 117.913 119.300 -0.403 0.000 2.558 317 C HA 0.168 4.628 4.460 -0.000 0.000 0.288 317 C C 2.055 176.822 174.990 -0.372 0.000 1.338 317 C CA -0.189 58.585 59.018 -0.406 0.000 1.760 317 C CB -0.028 27.381 27.740 -0.552 0.000 2.159 317 C HN 0.386 nan 8.230 nan 0.000 0.518 318 L N 0.466 121.440 121.223 -0.416 0.000 2.808 318 L HA 0.316 4.655 4.340 -0.000 0.000 0.246 318 L C 1.626 178.385 176.870 -0.186 0.000 1.153 318 L CA 0.719 55.394 54.840 -0.275 0.000 0.956 318 L CB -0.315 41.574 42.059 -0.284 0.000 1.270 318 L HN 0.423 nan 8.230 nan 0.000 0.528 319 G N 0.262 108.938 108.800 -0.206 0.000 2.179 319 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 319 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 319 G C 0.271 175.146 174.900 -0.042 0.000 1.010 319 G CA 0.035 45.046 45.100 -0.147 0.000 0.736 319 G HN 0.317 nan 8.290 nan 0.000 0.513 320 Q N -0.131 119.657 119.800 -0.020 0.000 2.312 320 Q HA 0.390 4.730 4.340 -0.000 0.000 0.236 320 Q C -2.212 173.880 176.000 0.153 0.000 0.965 320 Q CA -1.997 53.831 55.803 0.041 0.000 0.894 320 Q CB 0.330 29.070 28.738 0.003 0.000 1.225 320 Q HN 0.208 nan 8.270 nan 0.000 0.478 321 P HA -0.008 nan 4.420 nan 0.000 0.264 321 P C -0.514 176.769 177.300 -0.028 0.000 1.193 321 P CA -0.242 62.909 63.100 0.085 0.000 0.763 321 P CB 0.288 32.017 31.700 0.048 0.000 0.810 322 L N 3.683 124.743 121.223 -0.273 0.000 2.331 322 L HA 0.110 4.450 4.340 -0.000 0.000 0.278 322 L C 1.148 177.817 176.870 -0.334 0.000 1.106 322 L CA 0.578 55.086 54.840 -0.553 0.000 0.824 322 L CB 0.208 41.448 42.059 -1.365 0.000 1.142 322 L HN 0.394 nan 8.230 nan 0.000 0.443 323 E N 1.375 121.475 120.200 -0.167 0.000 2.478 323 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 323 E C 0.195 176.765 176.600 -0.051 0.000 1.045 323 E CA 0.911 57.281 56.400 -0.051 0.000 0.868 323 E CB 0.206 29.939 29.700 0.055 0.000 0.885 323 E HN 0.830 nan 8.360 nan 0.000 0.505 324 T N -1.589 112.894 114.554 -0.119 0.000 3.380 324 T HA 0.125 4.475 4.350 -0.000 0.000 0.289 324 T C 0.079 174.727 174.700 -0.088 0.000 1.012 324 T CA -0.630 61.458 62.100 -0.020 0.000 0.944 324 T CB -0.098 68.906 68.868 0.226 0.000 1.172 324 T HN -0.035 nan 8.240 nan 0.000 0.502 325 H N 1.340 120.364 119.070 -0.076 0.000 3.001 325 H HA 0.317 4.873 4.556 -0.000 0.000 0.334 325 H C 1.701 176.946 175.328 -0.138 0.000 1.034 325 H CA 0.513 56.499 56.048 -0.103 0.000 1.420 325 H CB 1.258 30.964 29.762 -0.094 0.000 1.405 325 H HN 0.464 nan 8.280 nan 0.000 0.593 326 A N 3.599 126.372 122.820 -0.079 0.000 2.076 326 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 326 A C 2.292 179.760 177.584 -0.193 0.000 1.160 326 A CA 1.609 53.419 52.037 -0.378 0.000 0.653 326 A CB -0.247 18.310 19.000 -0.738 0.000 0.801 326 A HN 0.676 nan 8.150 nan 0.000 0.455 327 Q N 0.524 120.302 119.800 -0.037 0.000 2.181 327 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 327 Q C 1.231 177.239 176.000 0.013 0.000 0.980 327 Q CA 2.025 57.836 55.803 0.014 0.000 0.862 327 Q CB -0.424 28.314 28.738 -0.000 0.000 0.905 327 Q HN 0.629 nan 8.270 nan 0.000 0.429 328 D N -0.289 120.110 120.400 -0.001 0.000 2.133 328 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 328 D C 1.628 177.925 176.300 -0.006 0.000 1.001 328 D CA 1.341 55.335 54.000 -0.010 0.000 0.844 328 D CB -0.168 40.616 40.800 -0.027 0.000 0.944 328 D HN 0.296 nan 8.370 nan 0.000 0.447 329 I N 0.621 121.188 120.570 -0.005 0.000 2.226 329 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 329 I C 2.527 178.702 176.117 0.097 0.000 1.100 329 I CA 0.743 62.074 61.300 0.052 0.000 1.374 329 I CB -1.087 36.974 38.000 0.101 0.000 1.057 329 I HN 0.100 nan 8.210 nan 0.000 0.413 330 L N 0.482 121.780 121.223 0.125 0.000 2.083 330 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 330 L C 2.236 179.140 176.870 0.057 0.000 1.083 330 L CA 1.214 56.123 54.840 0.115 0.000 0.752 330 L CB -0.828 41.310 42.059 0.131 0.000 0.899 330 L HN 0.290 nan 8.230 nan 0.000 0.433 331 N N -0.074 118.648 118.700 0.035 0.000 2.188 331 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 331 N C 1.922 177.428 175.510 -0.006 0.000 1.018 331 N CA 1.030 54.087 53.050 0.013 0.000 0.858 331 N CB -0.511 37.980 38.487 0.007 0.000 0.989 331 N HN 0.097 nan 8.380 nan 0.000 0.426 332 V N 1.671 121.577 119.914 -0.013 0.000 2.343 332 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 332 V C 2.208 178.265 176.094 -0.062 0.000 1.051 332 V CA 1.193 63.467 62.300 -0.044 0.000 1.036 332 V CB -0.406 31.391 31.823 -0.044 0.000 0.654 332 V HN 0.235 nan 8.190 nan 0.000 0.451 333 I N -0.319 120.239 120.570 -0.021 0.000 2.286 333 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 333 I C 2.717 178.812 176.117 -0.036 0.000 1.115 333 I CA 1.656 62.943 61.300 -0.022 0.000 1.392 333 I CB -0.419 37.615 38.000 0.058 0.000 1.065 333 I HN 0.227 nan 8.210 nan 0.000 0.418 334 R N 1.187 121.678 120.500 -0.014 0.000 2.091 334 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 334 R C 2.262 178.541 176.300 -0.035 0.000 1.136 334 R CA 1.568 57.661 56.100 -0.012 0.000 0.959 334 R CB -0.006 30.296 30.300 0.003 0.000 0.856 334 R HN 0.202 nan 8.270 nan 0.000 0.437 335 I N 0.871 121.408 120.570 -0.055 0.000 2.202 335 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 335 I C 2.359 178.395 176.117 -0.135 0.000 1.091 335 I CA 1.239 62.492 61.300 -0.079 0.000 1.368 335 I CB -0.975 36.978 38.000 -0.079 0.000 1.058 335 I HN 0.256 nan 8.210 nan 0.000 0.410 336 I N 0.927 121.383 120.570 -0.191 0.000 2.151 336 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 336 I C 2.480 178.521 176.117 -0.126 0.000 1.080 336 I CA 1.582 62.710 61.300 -0.286 0.000 1.339 336 I CB -0.364 37.327 38.000 -0.515 0.000 1.039 336 I HN 0.281 nan 8.210 nan 0.000 0.409 337 E N 0.687 120.842 120.200 -0.074 0.000 2.106 337 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 337 E C 2.317 178.938 176.600 0.035 0.000 0.984 337 E CA 1.171 57.585 56.400 0.023 0.000 0.806 337 E CB -0.189 29.521 29.700 0.016 0.000 0.750 337 E HN 0.526 nan 8.360 nan 0.000 0.458 338 A N 1.332 124.146 122.820 -0.011 0.000 1.972 338 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 338 A C 2.334 179.895 177.584 -0.038 0.000 1.169 338 A CA 1.520 53.549 52.037 -0.012 0.000 0.635 338 A CB -0.468 18.522 19.000 -0.016 0.000 0.810 338 A HN 0.289 nan 8.150 nan 0.000 0.446 339 A N -1.428 121.332 122.820 -0.101 0.000 1.898 339 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 339 A C 2.058 179.530 177.584 -0.187 0.000 1.181 339 A CA 1.404 53.317 52.037 -0.207 0.000 0.620 339 A CB -0.757 18.026 19.000 -0.362 0.000 0.819 339 A HN 0.544 nan 8.150 nan 0.000 0.442 340 Y N -0.164 120.073 120.300 -0.106 0.000 2.293 340 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 340 Y C 2.698 178.607 175.900 0.015 0.000 1.137 340 Y CA 1.816 59.903 58.100 -0.023 0.000 1.202 340 Y CB -0.215 38.235 38.460 -0.016 0.000 0.990 340 Y HN 0.473 nan 8.280 nan 0.000 0.537 341 Q N -0.741 119.137 119.800 0.131 0.000 2.079 341 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 341 Q C 2.551 178.571 176.000 0.033 0.000 0.974 341 Q CA 1.535 57.380 55.803 0.071 0.000 0.840 341 Q CB -0.212 28.554 28.738 0.047 0.000 0.898 341 Q HN 0.378 nan 8.270 nan 0.000 0.430 342 S N -0.475 115.228 115.700 0.004 0.000 2.359 342 S HA -0.252 4.217 4.470 -0.000 0.000 0.224 342 S C 1.849 176.428 174.600 -0.035 0.000 1.035 342 S CA 1.806 59.989 58.200 -0.028 0.000 1.018 342 S CB -0.422 62.718 63.200 -0.099 0.000 0.876 342 S HN 0.695 nan 8.310 nan 0.000 0.448 343 H N 1.250 120.242 119.070 -0.129 0.000 2.326 343 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 343 H C 2.320 177.639 175.328 -0.015 0.000 1.081 343 H CA 2.162 58.149 56.048 -0.102 0.000 1.334 343 H CB -0.420 29.267 29.762 -0.126 0.000 1.385 343 H HN 0.396 nan 8.280 nan 0.000 0.504 344 R N 0.454 120.874 120.500 -0.133 0.000 2.096 344 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 344 R C 1.404 177.639 176.300 -0.109 0.000 1.127 344 R CA 1.955 57.969 56.100 -0.143 0.000 0.968 344 R CB 0.003 30.316 30.300 0.021 0.000 0.861 344 R HN 0.520 nan 8.270 nan 0.000 0.440 345 E N -0.095 120.072 120.200 -0.055 0.000 2.474 345 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 345 E C -0.350 176.241 176.600 -0.015 0.000 1.039 345 E CA -0.051 56.334 56.400 -0.025 0.000 0.881 345 E CB 0.260 29.961 29.700 0.001 0.000 0.970 345 E HN 0.327 nan 8.360 nan 0.000 0.486 346 N N 1.868 120.550 118.700 -0.029 0.000 2.725 346 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 346 N C -1.439 174.113 175.510 0.069 0.000 1.031 346 N CA 0.930 53.993 53.050 0.022 0.000 0.720 346 N CB -0.817 37.679 38.487 0.015 0.000 0.930 346 N HN 0.093 nan 8.380 nan 0.000 0.543 347 K N 0.018 120.463 120.400 0.075 0.000 2.477 347 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 347 K C -0.127 176.554 176.600 0.135 0.000 0.952 347 K CA -0.898 55.447 56.287 0.096 0.000 0.826 347 K CB 1.411 33.946 32.500 0.059 0.000 1.331 347 K HN 0.093 nan 8.250 nan 0.000 0.437 348 I N 2.349 123.015 120.570 0.160 0.000 2.598 348 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 348 I C -0.160 176.016 176.117 0.099 0.000 1.140 348 I CA -0.344 61.056 61.300 0.166 0.000 1.420 348 I CB 0.679 38.770 38.000 0.152 0.000 1.387 348 I HN 0.147 nan 8.210 nan 0.000 0.553 349 V N 7.037 127.000 119.914 0.082 0.000 2.385 349 V HA 0.141 4.261 4.120 -0.000 0.000 0.269 349 V C 0.119 176.246 176.094 0.055 0.000 1.043 349 V CA -0.560 61.772 62.300 0.054 0.000 0.906 349 V CB 0.790 32.633 31.823 0.033 0.000 0.995 349 V HN 0.693 nan 8.190 nan 0.000 0.467 350 N N 4.439 123.168 118.700 0.049 0.000 2.499 350 N HA 0.477 5.217 4.740 -0.000 0.000 0.281 350 N C -0.550 174.982 175.510 0.036 0.000 1.098 350 N CA -0.653 52.424 53.050 0.046 0.000 0.979 350 N CB 1.099 39.611 38.487 0.042 0.000 1.121 350 N HN 0.381 nan 8.380 nan 0.000 0.466 351 L N 0.000 121.245 121.223 0.036 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 351 L CA 0.000 54.857 54.840 0.028 0.000 0.813 351 L CB 0.000 42.076 42.059 0.028 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502